Crystallography Open Database

Information card for entry 7118076

Preview

Coordinates	7118076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H56 B11 N3
Calculated formula	C30 H56 B11 N3
SMILES	N1(C(N(C(=C1C)C)C(C)C)=[B]1[N](=C([C]2345[BH]678[BH]9%102[BH]2%113[BH]3%124[BH]4%13%11[BH]%11%102[BH]279[BH]796[BH]34([BH]%13%1127)[C]158%129)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)C(C)C
Title of publication	The synthesis and structure of a carbene-stabilized iminocarboranyl-boron(I) compound
Authors of publication	Hao Wang; Jiji Zhang; Zhenyang Lin; Zuowei Xie
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	16817
a	9.9902 ± 0.0013 Å
b	23.386 ± 0.003 Å
c	18.285 ± 0.002 Å
α	90°
β	96.636 ± 0.002°
γ	90°
Cell volume	4243.3 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.2085
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1838
Weighted residual factors for all reflections included in the refinement	0.2214
Goodness-of-fit parameter for all reflections included in the refinement	0.906
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7118076.cif
170679	2015-12-03	cif/ Adding structures of 7118074, 7118075, 7118076, 7118077 via cif-deposit CGI script.	7118076.cif