Crystallography Open Database

Information card for entry 7040002

Preview

Coordinates	7040002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H23 B10 Br N2
Calculated formula	C9 H23 B10 Br N2
SMILES	n1(cc[n+](CC[C]2345[C]678(C)[BH]9%102[BH]2%116[BH]6%127[BH]738[BH]38%12[BH]%12%116[BH]6%102[BH]249[BH]573[BH]8%1262)c1)C.[Br-]
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	11.9043 ± 0.0003 Å
b	26.6028 ± 0.0007 Å
c	10.882 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3446.2 ± 0.16 Å³
Cell temperature	120.01 ± 0.15 K
Ambient diffraction temperature	120.01 ± 0.15 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7040002.cif
184598	2016-07-22	cif/ Adding structures of 7039998, 7039999, 7040000, 7040001, 7040002, 7040003, 7040004, 7040005 via cif-deposit CGI script.	7040002.cif