Crystallography Open Database

Information card for entry 7008544

Preview

Coordinates	7008544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H30 B10 Br N
Calculated formula	C12 H30 B10 Br N
SMILES	[Br-].[N+](CC[C]1234[C]567(CC=C)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)(C)(C)CC=C
Title of publication	Synthesis and structural characterization of mono- and bisfunctional o-carboranes.
Authors of publication	Cheung, Mak-Shuen; Chan, Hoi-Shan; Xie, Zuowei
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	14
Pages of publication	2375 - 2381
a	14.063 ± 0.003 Å
b	7.0731 ± 0.0014 Å
c	21.188 ± 0.004 Å
α	90°
β	101.9 ± 0.03°
γ	90°
Cell volume	2062.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.22
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
179789 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/85.	7008544.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008544.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008544.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008544.cif