Sonya K Emmett,Lee Cameron,Mark Hestermann et al.
Sonya K Emmett et al.
The crystal structure of the known low-temperature anhydrous phase of psilocybin {3-[2-(dimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate, C12H17N2O4P} is reported. While the structure was previously characterized using powder X-ray d...
Crystal structures and supramolecular and Hirshfeld surface analysis of three novel 2,4,6-triaminopyrimidine salts [0.03%]
三种新型2,4,6-三氨基嘧啶盐的晶体结构及其分子间相互作用和HIRSHFELD面分析
Marimuthu Mohana,Marimuthu Sangavi,Ray J Butcher
Marimuthu Mohana
Three new hydrous molecular salts, namely, 2,4,6-triaminopyrimidin-1-ium anthranilate (2-aminobenzoate) monohydrate, C4H8N5+·C7H6NO2-·H2O (I), 2,4,6-triaminopyrimidin-1-ium 5-aminoisophthalate monohydrate, C4H8N5+·C8H6NO4-·H2O (II), and...
Structures of hexakis(antipyrine)lead(II) complexes: the first example of the stereochemically active and inactive 6s2 lone pair for one lead(II) complex [0.03%]
六（抗皮啉）铅(II)配合物结构：一个铅(II)配合物中存在一对立体化学活性和惰性的6s2孤对的例子
Krzysztof Łyczko,Monika Łyczko
Krzysztof Łyczko
Homoleptic lead(II) complexes with the monodentate O-donor ligand antipyrine (anti or 1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one) were synthesized in the form of triflate (trifluoromethanesulfonate) and perchlorate salts, namely, he...
Synthesis, crystal structure and green luminescence of a novel manganese(II)-based hybrid: bis[(tert-butoxycarbonyl)methyltriphenylphosphonium] tetrachloridomanganate(II) [0.03%]
一个新的锰(II)基配合物的合成、晶体结构和绿色发光性能：双[特丁氧羰甲基三苯基磷]四氯化锰(II)
Chan Jiao,Qianqian Liu,Tao Dong
Chan Jiao
The title novel phosphonium-based manganese(II) hybrid crystal, {(C24H26O2P)2[MnCl4]}n or (TBTP)2[MnCl4], was synthesized via slow evaporation. Single-crystal X-ray diffraction reveals that it crystallizes in the monoclinic space group P21/...
Crystal structure and optical properties of a two-dimensional lead(II) chloride porous metal halide semiconductor [0.03%]
二维氯化铅多孔金属卤化物半导体的晶体结构和光学性质
Ali Azmy,Ioannis Spanopoulos
Ali Azmy
A new member of the recently developed family of porous metal halide semiconductors (PMHS) is reported. Crystals of bis(4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane) tetradecachloridopentaplumbate(II), {(C18H38N2O6)2[Pb5Cl1...
Structural characterization of a series of alkali metal coordination polymers of gallic acid [0.03%]
系列没食子酸碱金属配位聚合物的结构表征
Ava Kreider-Mueller,James A Golen,Thomas A Morris et al.
Ava Kreider-Mueller et al.
This work aims to reveal the rich coordination chemistry of gallic acid (H4GA), a ubiquitous plant polyphenol, toward alkali metals. To date, only three crystal structures have been reported in the literature that feature an alkali metal, n...
Five imide derivatives of 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione: hydrogen bonding and intermolecular interactions [0.03%]
四个氮原子取代的二酮咪唑衍生物的晶体结构：氢键及分子间相互作用
Taylor Meade,Mitchell Fedewa,Nicolette Owen et al.
Taylor Meade et al.
The synthesis, characterization [NMR and low-resolution mass spectrometry (LR-MS)], and X-ray crystal structures of five compounds that contain a 4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione ring system are reported. The compound...
Synthesis, structure and orange-light emission of a zero-dimensional antimony(III) halide with the 4,4'-(ethane-1,2-diyl)dipyridin-1-ium cation [0.03%]
具有4,4'-（乙烷-1,2-二基）双吡啶鎓阳离子的零维三价锑卤化物的合成、结构及其在橙光发射中的应用
Ting Li,Yan Hong Li,Jia Yi Han et al.
Ting Li et al.
Exploring orange-light-emitting lead-free halides with high photoluminescence quantum yields (PLQYs) is a significant challenge in luminescent materials research. Herein, a zero-dimensional organic-inorganic hybrid halide, namely, 4,4'-(eth...
A new Dion-Jacobson-type perovskite with an isomorphic phase transition [0.03%]
一种具有同构相变的 Dion-Jacobson 型钙钛矿新材料
Ya Xin Xu,Xin Yi Zheng,Bing Bing Yu et al.
Ya Xin Xu et al.
Structural phase-transition materials have already received widespread attention due to their powerful functional features. However, for emerging Dion-Jacobson-type perovskites with strong intrinsic molecular interactions it is difficult to...
Best practices in `0 K' DFT energy calculations on molecular crystal structures [0.03%]
分子晶体结构的`0 K' DFT能量计算的最佳实践
Jacco van de Streek,Erin R Johnson
Jacco van de Streek
This article describes best practices for `zero Kelvin' energy calculations on molecular crystals and is targeted for non-experts who would like to perform their own calculations or assess the accuracy and validity of such calculations repo...