Crystallography Open Database

Information card for entry 7040005

Preview

Coordinates	7040005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H21 B10 Br N2
Calculated formula	C8 H21 B10 Br N2
SMILES	[Br-].n1(c[n+](CC[C]2345[CH]678[BH]9%102[BH]2%113[BH]3%129[BH]98%10[BH]8%107[BH]7%13%14[BH]468[BH]527[BH]%11%12%14[BH]39%10%13)cc1)C
Title of publication	Chelating N-heterocyclic carbene-carboranes offer flexible ligand coordination to Ir(III), Rh(III) and Ru(II): effect of ligand cyclometallation in catalytic transfer hydrogenation.
Authors of publication	Holmes, Jordan; Pask, Christopher M.; Willans, Charlotte E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	40
Pages of publication	15818 - 15827
a	12.3901 ± 0.0005 Å
b	13.1679 ± 0.0005 Å
c	10.0278 ± 0.0004 Å
α	90°
β	94.152 ± 0.004°
γ	90°
Cell volume	1631.76 ± 0.11 Å³
Cell temperature	110.01 ± 0.1 K
Ambient diffraction temperature	110.01 ± 0.1 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
188208 (current)	2016-11-08	cif/ Updating files of 7039998, 7039999, 7040000, 7040001, 7040002, 7040003, 7040004, 7040005 Original log message: Adding full bibliography for 7039998--7040005.cif.	7040005.cif
184598	2016-07-22	cif/ Adding structures of 7039998, 7039999, 7040000, 7040001, 7040002, 7040003, 7040004, 7040005 via cif-deposit CGI script.	7040005.cif