Crystallography Open Database

Information card for entry 7026846

Preview

Coordinates	7026846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H41 B Cl2 N8 O P Rh S2
Calculated formula	C35 H41 B Cl2 N8 O P Rh S2
SMILES	[Rh]1([S]=C2N(N=C(N2CC)C)[BH](n2[n]1c(cc2C)C)N1N=C(N(C1=S)CC)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl
Title of publication	Isomerism in rhodium(I) N,S-donor heteroscorpionates: ring substituent and ancillary ligand effects.
Authors of publication	Blagg, Robin J.; Connelly, Neil G.; Haddow, Mairi F.; Hamilton, Alex; Lusi, Matteo; Orpen, A. Guy; Ridgway, Benjamin M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	48
Pages of publication	11616 - 11627
a	10.5053 ± 0.0014 Å
b	12.4117 ± 0.0018 Å
c	16.077 ± 0.003 Å
α	80.982 ± 0.013°
β	74.946 ± 0.014°
γ	76.619 ± 0.009°
Cell volume	1958.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	7026846.cif
93616	2014-01-13	cif/ Adding structures of 7026840, 7026841, 7026842, 7026843, 7026844, 7026845, 7026846, 7026847, 7026848 via cif-deposit CGI script.	7026846.cif