Crystallography Open Database

Information card for entry 4003251

Preview

Coordinates	4003251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H36 Bi Br6 N3
Calculated formula	C12 H36 Bi Br6 N3
SMILES	C([NH2+]CC)C.[Bi](Br)([Br-])(Br)(Br)([Br-])[Br-].CC[NH2+]CC.CC[NH2+]CC
Title of publication	Crystalline Mixed Halide Halobismuthates and Their Induced Second Harmonic Generation
Authors of publication	Zheng, Xiaoxin; Liu, Yang; Liu, Guangfeng; Liu, Jie; Ye, Xin; Han, Quanxiang; Ge, Chao; Tao, Xutang
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	12
Pages of publication	4421
a	15.166 ± 0.005 Å
b	15.166 ± 0.005 Å
c	19.733 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	3931 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0156
Residual factor for significantly intense reflections	0.0146
Weighted residual factors for significantly intense reflections	0.0302
Weighted residual factors for all reflections included in the refinement	0.0304
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231462 (current)	2019-11-22	cif/ Adding structures of 4003246, 4003247, 4003248, 4003249, 4003250, 4003251 via cif-deposit CGI script.	4003251.cif