Crystallography Open Database

Information card for entry 7029312

Preview

Coordinates	7029312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 B10 N2 O4
Calculated formula	C18 H26 B10 N2 O4
SMILES	N(c1cccc(OC)c1)C(=O)[C]1234[C]567(C(=O)Nc8cc(OC)ccc8)[BH]89%10[BH]%11%125[BH]516[BH]164[BH]4%132[BH]378[BH]294[BH]3%10%11[BH]%1251[BH]6%1323
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	10.9013 ± 0.001 Å
b	15.5194 ± 0.001 Å
c	14.2472 ± 0.001 Å
α	90°
β	98.225 ± 0.007°
γ	90°
Cell volume	2385.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.1235
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.2088
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.	7029312.cif
107116	2014-03-17	cif/ Adding structures of 7029307, 7029308, 7029309, 7029310, 7029311, 7029312, 7029313 via cif-deposit CGI script.	7029312.cif