Crystallography Open Database

Information card for entry 7029313

Preview

Coordinates	7029313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H21 B10 N S
Calculated formula	C11 H21 B10 N S
SMILES	S=C(Nc1ccc(cc1)CC)[C]1234[CH]567[BH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]439[BH]381[BH]1%10%11[BH]762[BH]5431
Title of publication	Syntheses and structural characterization of o-carboranylamides with direct cage-amide bond.
Authors of publication	Nie, Yong; Wang, Yafeng; Miao, Jinling; Bian, Deqian; Zhang, Zhenwei; Cui, Yu; Sun, Guoxin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	13
Pages of publication	5083 - 5094
a	11.4931 ± 0.0016 Å
b	18.88 ± 0.002 Å
c	8.6737 ± 0.001 Å
α	90°
β	110.802 ± 0.013°
γ	90°
Cell volume	1759.4 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029313.cif
107116	2014-03-17	cif/ Adding structures of 7029307, 7029308, 7029309, 7029310, 7029311, 7029312, 7029313 via cif-deposit CGI script.	7029313.cif