Crystallography Open Database

Information card for entry 4070614

Preview

Coordinates	4070614.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(7-azaindol-7-ylboranato)-cis-bis(triphenylphosphine)rhodium(I) THF solvate
Formula	C47 H46 B N2 O P2 Rh
Calculated formula	C47 H46 B N2 O P2 Rh
SMILES	[Rh]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)n4ccc5ccc[n]([BH]1([H]2)[H]3)c45.O1CCCC1
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	10.5388 ± 0.0001 Å
b	12.5141 ± 0.0002 Å
c	15.3891 ± 0.0002 Å
α	95.952 ± 0.001°
β	95.274 ± 0.001°
γ	101.739 ± 0.001°
Cell volume	1963.05 ± 0.05 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	0.0395
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4070614.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070614.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070614.cif
42592	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070614 via cif-deposit CGI script.	4070614.cif