Crystallography Open Database

Information card for entry 7112120

Preview

Coordinates	7112120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 Cl3 N6 Rh
Calculated formula	C49 H36 Cl N6 Rh
SMILES	[Rh]123(Cl)([n]4c5ccc4=C(c4ccccc4)c4n2c(C(=c2[n]1c(cc2)C(=c1n3c(=C5c2ccccc2)cc1)c1ccccc1)c1ccccc1)cc4)=C1N(C=CN1C)C
Title of publication	Springloaded porphyrin NHC hybrid rhodium(III) complexes: carbene dissociation and oxidation catalysis
Authors of publication	Juan Olguin; Helge Muller-Bunz; Martin Albrecht
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3488
a	13.2973 ± 0.0002 Å
b	23.3659 ± 0.0003 Å
c	14.0359 ± 0.0002 Å
α	90°
β	103.471 ± 0.001°
γ	90°
Cell volume	4241.02 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0436
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
180235 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112120.cif
105898	2014-03-14	cif/ Adding structures of 7112120, 7112121, 7112122 via cif-deposit CGI script.	7112120.cif