Crystallography Open Database

Information card for entry 7130308

Preview

Coordinates	7130308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 B10 N O2 S
Calculated formula	C17 H27 B10 N O2 S
SMILES	S(=O)(=O)(N[BH]1234[C]567([CH]891[BH]1%107[BH]7%116[BH]625[BH]254[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438)Cc1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Transition Metal Catalyzed Selective B(3)-H or B(4)-H Amination of o-Carboranes via Dehydrogenative BH/NH Cross-Coupling
Authors of publication	Lyu, Hairong; Xie, Zuowei
Journal of publication	Chemical Communications
Year of publication	2022
a	7.0638 ± 0.0003 Å
b	14.7743 ± 0.0008 Å
c	22.2684 ± 0.0011 Å
α	90°
β	92.3578 ± 0.0015°
γ	90°
Cell volume	2322 ± 0.2 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	6
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	0.0938
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
276406 (current)	2022-06-30	cif/ Adding structures of 7130303, 7130304, 7130305, 7130306, 7130307, 7130308 via cif-deposit CGI script.	7130308.cif