Crystallography Open Database

Information card for entry 4078904

Preview

Coordinates	4078904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 I3 Ir N6
Calculated formula	C17 H22 I3 Ir N6
SMILES	[Ir]1(I)(I)([N]#CC)([N]#CC)c2c(n3c([n+](cc3)C)C1)c[n+](cc2)C.[I-].C(#N)C
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	10.181 ± 0.0006 Å
b	11.0855 ± 0.0005 Å
c	12.6852 ± 0.0007 Å
α	107.112 ± 0.004°
β	94.167 ± 0.004°
γ	112.461 ± 0.005°
Cell volume	1236.42 ± 0.13 Å³
Cell temperature	220 ± 0.1 K
Ambient diffraction temperature	220 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4078904.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078904.cif
66439	2012-09-09	cif/ Adding structures of 4078904 via cif-deposit CGI script.	4078904.cif