Crystallography Open Database

Information card for entry 4083343

Preview

Coordinates	4083343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 Cl Ir N3
Calculated formula	C21 H29 Cl Ir N3
SMILES	[Ir]123(Cl)(=C4N(C=CN4c4c(N)cccc4)CCCC)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Charge-Delocalized κ2C,N-NHC-Amine Complexes of Rhodium, Iridium, and Ruthenium
Authors of publication	Jansen, Eveline; Lutz, Martin; Bruin, Bas de; Elsevier, Cornelis J.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	11
Pages of publication	2853
a	10.4751 ± 0.0003 Å
b	19.617 ± 0.0006 Å
c	10.2855 ± 0.0004 Å
α	90°
β	108.739 ± 0.002°
γ	90°
Cell volume	2001.53 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0154
Residual factor for significantly intense reflections	0.0134
Weighted residual factors for significantly intense reflections	0.0287
Weighted residual factors for all reflections included in the refinement	0.0291
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
178722 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/33.	4083343.cif
119265	2014-07-05	cif/ Updating files of 4083343, 4083344, 4083345 Original log message: Adding full bibliography for 4083343--4083345.cif.	4083343.cif
114314	2014-05-23	cif/ Adding structures of 4083343, 4083344, 4083345 via cif-deposit CGI script.	4083343.cif