Crystal structure, Hirshfeld surface analysis, inter-molecular inter-action energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1 H)-one [0.03%]
4-氨基-1-(丙-2-炔-1-基)嘧啶-2(1H)-酮的晶体结构， Hirshfeld表面分析，分子间相互作用能，能量框架和DFT计算
Mouad Lahyaoui,Amal Haoudi,Badr Eddine Kartah et al.
Mouad Lahyaoui et al.
In the title mol-ecule, C7H7N3O, the pyrimidine ring is essentially planar, with the propynyl group rotated out of this plane by 15.31 (4)°. In the crystal, a tri-periodic network is formed by N-H⋯O, N-H⋯N and C-H⋯O hydrogen-bonding and...
Martin Möbs,Florian Kraus
Martin Möbs
Single crystals of NbF5, niobium(V) fluoride, have been obtained by the reaction of niobium metal in a stream of dilute elemental fluorine at 473 K and subsequent sublimation. The as-obtained bulk phase compound was shown to be pure by powd...
Synthesis, crystal structure and Hirshfeld analysis of trans-bis-(2-{1-[(6 R, S)-3,5,5,6,8,8-hexa-methyl-5,6,7,8-tetra-hydronaphthalen-2-yl]ethyl-idene}- N-methyl-hydrazinecarbo-thio-amidato-κ2N2, S)palladium(II) ethanol monosolvate [0.03%]
反式-双-(2-{1-[(6 R, S)-3,5,5,6,8,8-六甲基-5,6,7,8-四氢萘-2-基]亚乙基}-N-甲基-肼基碳硫酰胺-κ2N2, S)钯(II)乙醇单溶剂合物的合成、晶体结构及 Hirshfeld 表面分析
Ana Paula Lopes de Melo,Leandro Bresolin,Bárbara Tirloni et al.
Ana Paula Lopes de Melo et al.
The reaction between the (R,S)-fixolide 4-methyl-thio-semicarbazone and PdII chloride yielded the title compound, [Pd(C20H30N3S)2]·C2H6O {common name: trans-bis-[(R,S)-fixolide 4-methyl-thio-semicarbazonato-κ2 N 2 S]palladium(II) ethanol ...
Crystal structure and anti-mycobacterial evaluation of 2-(cyclo-hexyl-meth-yl)-7-nitro-5-(tri-fluoro-meth-yl)benzo[ d]iso-thia-zol-3(2 H)-one [0.03%]
2-(环己基甲基)-7-硝基-5-(三氟甲基)苯并[d]异噻唑-3(2H)-酮的晶体结构及其抗分枝杆菌活性研究
Adrian Richter,Richard Goddard,Peter Imming et al.
Adrian Richter et al.
The title compound, C15H15F3N2O3S, crystallizes in the monoclinic system, space group I2/a, with Z = 8. As expected, the nine-membered heterobicyclic system is virtually planar and the cyclo-hexyl group adopts a chair conformation. There is...
Crystal structure and Hirshfeld surface analysis of a new mononuclear copper(II) complex: [bis-(pyridin-2-yl-κ N)amine](formato-κ O)(m-hy-droxy-benzoato-κ2O, O')copper(II) [0.03%]
一个新的单核铜(II)配合物的晶体结构和Hirshfeld表面分析：[双-(吡啶-2-基-κ N)胺](甲醛肟-κ O)(间-羟基苯甲酸根-κ2O, O')铜(II)
Wanassanan Chaisuriya,Kittipong Chainok,Nanthawat Wannarit
Wanassanan Chaisuriya
A new mononuclear copper(II) complex, [Cu(C7H5O3)(HCO2)(C10H9N3)], containing mixed N- and O-donor ligands, 2,2'-di-pyridyl-amine (dpyam) and m-hy-droxy-benzoate (m-OHbenz), has been obtained from a solvent mixture. The coordination environ...
Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium complex of naphthalene-1,5-di-sulfonate and o-phenyl-enedi-amine [0.03%]
萘-1,5-二磺酸和o-苯胺的镉配合物的合成、晶体结构及希施菲尔德表面分析
Jabbor Suyunov,Batirbay Torambetov,Khayit Turaev et al.
Jabbor Suyunov et al.
A novel o-phenyl-enedi-amine (opda)-based cadmium complex, bis-(benzene-1,2-di-amine-κ2 N,N')bis-(benzene-1,2-di-amine-κN)cadmium(II) naphthalene-1,5-di-sulfonate, [Cd(C6H8N2)4](C10H6O6S2), was synthesized. The complex salt crystallizes i...
Synthesis, crystal structure and Hirshfeld surface analysis of the tetra-kis complex NaNdPyr4(i-PrOH)2· i-PrOH with a carbacyl-amido-phosphate of the amide type [0.03%]
具有酰胺类羰基氨基磷酸盐的四聚体配合物NaNdPyr4(i-PrOH)2· i-PrOH的合成、晶体结构和Hirshfeld表面分析
Nataliia S Kariaka,Viktoriya V Dyakonenko,Kateryna O Znovjyak et al.
Nataliia S Kariaka et al.
The tetra-kis complex of neodymium(III), tetra-kis-{μ-N-[bis-(pyrrolidin-1-yl)phos-phor-yl]acet-am-id-ato}bis(pro-pan-2-ol)neodymiumsodium pro-pan-2-ol monosol-vate, [NaNd(C10H16Cl3N3O2)4(C3H8O)2]·C3H8O or NaNdPyr4(i-PrOH)2·i-PrOH, with ...
Synthesis and crystal structures of two related Co and Mn complexes: a celebration of collaboration between the universities of Dakar and Southampton [0.03%]
两个相关的钴和锰配合物的合成及晶体结构：达喀尔大学与南安普敦大学合作成果庆祝
James B Orton,Ngone Diouf,Rokhaya S Gueye et al.
James B Orton et al.
We report the synthesis and structures of two transition-metal complexes involving 2-(2-hy-droxy-phen-yl)benzimidazole (2hpbi - a ligand of inter-est for its photoluminescent applications), with cobalt, namely, bis-[μ-2-(1H-1,3-benzo-diazo...
Crystal structure of CaSiF6·2H2O(mP 2) and reevaluation of the SiIV-F bond-valence parameter R0 [0.03%]
CaSiF6·2H2O(mP 2)的晶体结构及对R0四价硅氟键长参数的重新评估
Klemen Motaln,Matic Lozinšek
Klemen Motaln
The structure of a second polymorph of CaSiF6·2H2O [calcium hexafluorido-silicate dihydrate; space group P2/c (No. 13), Pearson symbol mP2] was elucidated by single-crystal X-ray diffraction. It arose as an unexpected product when soda-lim...
Dimorphism of [Bi2O2(OH)](NO3) - the ordered Pna 21 structure at 100 K [0.03%]
[Bi2O2(OH)](NO3)的双形态性—100K时有序Pna 21结构
Matthias Weil,Owen P Missen,Stuart J Mills
Matthias Weil
The re-investigation of [Bi2O2(OH)](NO3), dioxidodibismuth(III) hydroxide nitrate, on the basis of single-crystal X-ray diffraction data revealed an apparent structural phase transition of a crystal structure determined previously (space gr...