Crystallography Open Database

Information card for entry 7112122

Preview

Coordinates	7112122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.25 H45.25 Cl4.75 N8 Rh
Calculated formula	C54 H44 Cl N8 Rh
SMILES	c12=C(c3[n]4[Rh]56(n1c(=C(c1ccccc1)c1[n]6c(=C(c6ccccc6)c6n5c(cc6)C(=c4cc3)c3ccccc3)cc1)cc2)(=C1N(C=CN1C)C)=C1N(C=CN1C)C)c1ccccc1.[Cl-]
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	15.1167 ± 0.0002 Å
b	19.9147 ± 0.0002 Å
c	17.2364 ± 0.0002 Å
α	90°
β	90.679 ± 0.001°
γ	90°
Cell volume	5188.56 ± 0.11 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	0.0461
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7112122.cif
180235	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.	7112122.cif
105898	2014-03-14	cif/ Adding structures of 7112120, 7112121, 7112122 via cif-deposit CGI script.	7112122.cif