Crystallography Open Database

Information card for entry 4130812

Preview

Coordinates	4130812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H21 B10 N O2 S
Calculated formula	C10 H21 B10 N O2 S
SMILES	S(=O)(=O)(N[B]1234[CH]567[C]89%10(C)[BH]%1115[BH]159[BH]93%11[BH]3%114[BH]426[BH]278[BH]634[BH]%1012[BH]59%116)c1ccc(cc1)C
Title of publication	Transition Metal Catalyzed Direct Amination of the Cage B(4)-H Bond in o-Carboranes: Synthesis of Tertiary, Secondary, and Primary o-Carboranyl Amines.
Authors of publication	Lyu, Hairong; Quan, Yangjian; Xie, Zuowei
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	39
Pages of publication	12727 - 12730
a	24.2592 ± 0.0012 Å
b	7.3926 ± 0.0003 Å
c	19.8972 ± 0.001 Å
α	90°
β	98.5493 ± 0.0016°
γ	90°
Cell volume	3528.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
241173 (current)	2019-11-25	cif/ Adding structures of 4130809, 4130810, 4130811, 4130812, 4130813 via cif-deposit CGI script.	4130812.cif