Crystallography Open Database

Information card for entry 4321642

Preview

Coordinates	4321642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H9 B11 Br5 Cs I6 O
Calculated formula	C5 H9 B11 Br5 Cs I6 O
Title of publication	Weakly Coordinating Nature of a Carborane Cage Bearing Different Halogen Atoms. Synthesis and Structural Characterization of Icosahedral Mixed Halocarborane Anions, 1-H-CB11Y5X6- (X, Y = Cl, Br, I)
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	5851 - 5858
a	19.736 ± 0.016 Å
b	11.319 ± 0.004 Å
c	13.804 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3084 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179319 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/16.	4321642.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321642.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321642.cif
19406	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321642 via cif-deposit CGI script.	4321642.cif