Crystallography Open Database

Information card for entry 7119094

7119093 << 7119094 >> 7119095

Preview

Coordinates	7119094.cif

Structure parameters

Formula	C32 H58 B9 N3 O Rh2
Calculated formula	C32 H58 B9 N3 O Rh2
SMILES	[Rh]123([N]#CC)(=C4N(C=CN4CC[C]4567[BH]89%10[Rh]%11%12%13%14%15%16([CH]%17%18%19[BH]%20%21%11[BH]%118%12[BH]8%12%21[BH]%21%18%20[BH]4%17([BH]6%10%13%19)[BH]7%12%21[BH]59%118)[CH]4=[CH]%14CC[CH]%15=[CH]%16CC4)C(C)(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.O=C(C)C
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	11.1781 ± 0.0005 Å
b	12.5631 ± 0.0005 Å
c	14.8258 ± 0.0007 Å
α	111.322 ± 0.004°
β	92.917 ± 0.004°
γ	105.326 ± 0.004°
Cell volume	1845.32 ± 0.16 Å³
Cell temperature	120.01 ± 0.11 K
Ambient diffraction temperature	120.01 ± 0.11 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
184125 (current)	2016-07-01	cif/ Adding structures of 7119091, 7119092, 7119093, 7119094, 7119095, 7119096, 7119097 via cif-deposit CGI script.	7119094.cif