Crystallography Open Database

Information card for entry 4078901

Preview

Coordinates	4078901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H29 I3 Ir N5
Calculated formula	C20 H29 I3 Ir N5
SMILES	[Ir]1(I)(=C2N(C=CN2CCCC)C2C=1C=CN(C=2)CCCC)(I)([N]#CC)[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	8.1564 ± 0.0004 Å
b	13.2101 ± 0.0006 Å
c	14.2977 ± 0.0007 Å
α	108.985 ± 0.004°
β	102.089 ± 0.004°
γ	98.667 ± 0.004°
Cell volume	1383.96 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.045
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4078901.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078901.cif
66436	2012-09-09	cif/ Adding structures of 4078901 via cif-deposit CGI script.	4078901.cif