Crystallography Open Database

Information card for entry 4122000

4121999 << 4122000 >> 4122001

Preview

Coordinates	4122000.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Rh(XantPhos)(H)(BHNiPr2)(MeCN)][BArF4]
Formula	C79 H63 B2 F24 N2 O P2 Rh
Calculated formula	C79 H63 B2 F24 N2 O P2 Rh
Title of publication	Mechanistic studies of the dehydrocoupling and dehydropolymerization of amine-boranes using a [rh(xantphos)](+) catalyst.
Authors of publication	Johnson, Heather C.; Leitao, Erin M.; Whittell, George R.; Manners, Ian; Lloyd-Jones, Guy C; Weller, Andrew S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	25
Pages of publication	9078 - 9093
a	13.8684 ± 0.0001 Å
b	14.978 ± 0.0002 Å
c	39.1771 ± 0.0003 Å
α	90°
β	94.9953 ± 0.0008°
γ	90°
Cell volume	8106.99 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for all reflections	0.1093
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	0.9908
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4122000.cif
119129	2014-07-05	cif/ Updating files of 4122000 Original log message: Adding full bibliography for 4122000.cif.	4122000.cif
116445	2014-06-12	cif/ Adding structures of 4122000 via cif-deposit CGI script.	4122000.cif