Crystallography Open Database

Information card for entry 4083344

Preview

Coordinates	4083344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 Cl N3 Rh
Calculated formula	C21 H29 Cl N3 Rh
SMILES	[Rh]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	10.3576 ± 0.0005 Å
b	19.6165 ± 0.0009 Å
c	10.2949 ± 0.0005 Å
α	90°
β	108.715 ± 0.0009°
γ	90°
Cell volume	1981.12 ± 0.16 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0192
Residual factor for significantly intense reflections	0.0163
Weighted residual factors for significantly intense reflections	0.0401
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	4083344.cif
119265	2014-07-05	cif/ Updating files of 4083343, 4083344, 4083345 Original log message: Adding full bibliography for 4083343--4083345.cif.	4083344.cif
114314	2014-05-23	cif/ Adding structures of 4083343, 4083344, 4083345 via cif-deposit CGI script.	4083344.cif