Crystallography Open Database

Information card for entry 4070613

Preview

Coordinates	4070613.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(7-azaindol-7-ylboranato)-trans-bis(triphenylphosphine)carbonylrhodium(I)
Formula	C44 H38 B N2 O P2 Rh
Calculated formula	C44 H38 B N2 O P2 Rh
SMILES	[Rh]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(n2ccc3ccc[n]([BH2][H]1)c23)C#[O]
Title of publication	7-Azaindol-7-ylborate: A Novel Bidentate N^BH3Chelating Ligand
Authors of publication	Wagler, Jörg; Hill, Anthony F.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	10
Pages of publication	2350
a	11.6962 ± 0.0002 Å
b	11.7252 ± 0.0002 Å
c	14.5351 ± 0.0003 Å
α	95.812 ± 0.001°
β	94.505 ± 0.001°
γ	106.179 ± 0.001°
Cell volume	1892.63 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4070613.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070613.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070613.cif
42591	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070613 via cif-deposit CGI script.	4070613.cif