Crystallography Open Database

Information card for entry 7119093

7119092 << 7119093 >> 7119094

Preview

Coordinates	7119093.cif

Structure parameters

Formula	C31 H55 B9 N4 Rh2
Calculated formula	C31 H55 B9 N4 Rh2
SMILES	[Rh]123([N]#CC)(=C4N(C=CN4CC[C]4567[CH]89%10[Rh]%11%12%13%14%154([BH]4%168[BH]8%17%11[BH]%115%12[BH]5%12%17[BH]%17%168[BH]8%104[BH]469[BH]7%115[BH]%12%1784)[CH]4CC[CH]%13=[CH]%14CC[CH]%15=4)C(C)(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.N#CC
Title of publication	Tethered N-heterocyclic carbene-carboranes: unique ligands that exhibit unprecedented and versatile coordination modes at rhodium
Authors of publication	Jordan Holmes; Christopher M. Pask; Mark A. Fox; Charlotte E. Willans
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6443
a	11.9249 ± 0.0005 Å
b	23.7834 ± 0.0011 Å
c	25.2349 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7157 ± 0.5 Å³
Cell temperature	120 ± 0.11 K
Ambient diffraction temperature	120 ± 0.11 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
184125 (current)	2016-07-01	cif/ Adding structures of 7119091, 7119092, 7119093, 7119094, 7119095, 7119096, 7119097 via cif-deposit CGI script.	7119093.cif