Crystallography Open Database

Information card for entry 4321203

Preview

Coordinates	4321203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C H2 B9 Br9 Cs O0.5
Calculated formula	C H B9 Br9 Cs O0.5
Title of publication	Synthesis and Structural Characterization of Highly Chlorinated, Brominated, Iodinated, and Methylated Carborane Anions, 1-H-CB9X9-, 1-NH2-CB9X9- (X = Cl, Br, I), and 1-H-CB9(CH3)9-
Authors of publication	Chi-Wing Tsang; Qingchuan Yang; Eric Tung-Po Sze; Thomas C. W. Mak; Dominic T. W. Chan; Zuowei Xie
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3582 - 3589
a	10.432 ± 0.003 Å
b	12.291 ± 0.004 Å
c	18.733 ± 0.004 Å
α	90°
β	93.403 ± 0.013°
γ	90°
Cell volume	2397.7 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1092
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.1897
Weighted residual factors for all reflections included in the refinement	0.2071
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321203.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321203.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321203.cif
18553	2011-05-02	../uploads/cif-deposit/cod/cif Adding structures of 4321203 via cif-deposit CGI script.	4321203.cif