Crystallography Open Database

Information card for entry 2020608

2020607 << 2020608 >> 2020609

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Structure parameters

Common name	jonyj35
Chemical name	(Pentanenitrile-κ<i>N</i>)(trimethylphosphane-κ<i>P</i>)[tris(3,5-dimethylimidazol-1-yl)hydroborato-κ^2^<i>N</i>^2^,<i>N</i>^2'^]rhodium(I)
Formula	C23 H40 B N7 P Rh
Calculated formula	C23 H40 B N7 P Rh
SMILES	[Rh]1([P](C)(C)C)([n]2n([BH](n3[n]1c(cc3C)C)n1nc(cc1C)C)c(cc2C)C)[N]#CCCCC
Title of publication	Nitrile coordination to rhodium does not lead to C—H activation
Authors of publication	Jiao, Yunzhe; Brennessel, William W.; Jones, William D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2016
Journal volume	72
Journal issue	11
Pages of publication	850 - 852
a	8.4544 ± 0.0008 Å
b	15.0084 ± 0.0014 Å
c	10.6904 ± 0.001 Å
α	90°
β	95.975 ± 0.002°
γ	90°
Cell volume	1349.1 ± 0.2 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188942 (current)	2016-12-06	cif/ Updating files of 2020608 Original log message: Adding full bibliography for 2020608.cif.	2020608.cif 2020608.hkl
186994	2016-10-07	cif/ hkl/ Adding structures of 2020608 via cif-deposit CGI script.	2020608.cif 2020608.hkl