Crystallography Open Database

Information card for entry 4078903

Preview

Coordinates	4078903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 I3 N5 Rh
Calculated formula	C14 H17 I3 N5 Rh
SMILES	[Rh]1(I)(I)([N]#CC)(c2c(N3C=1N(C=C3)C)cc[n+](c2)C)[N]#CC.[I-]
Title of publication	Rhodium and Iridium Complexes with ChelatingC‒C′-Imidazolylidene‒Pyridylidene Ligands: Systematic Approach to Normal, Abnormal, and Remote Coordination Modes
Authors of publication	Segarra, Candela; Mas-Marzá, Elena; Mata, José A.; Peris, Eduardo
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	14
Pages of publication	5169
a	11.3673 ± 0.0004 Å
b	24.5851 ± 0.0007 Å
c	7.6286 ± 0.0003 Å
α	90°
β	100.612 ± 0.003°
γ	90°
Cell volume	2095.47 ± 0.13 Å³
Cell temperature	199.95 ± 0.1 K
Ambient diffraction temperature	199.95 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178678 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89.	4078903.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078903.cif
66438	2012-09-09	cif/ Adding structures of 4078903 via cif-deposit CGI script.	4078903.cif