Crystallography Open Database

Information card for entry 7001939

7001938 << 7001939 >> 7001940

Preview

Coordinates	7001939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H54 Cl2 N5 V
Calculated formula	C44 H54 Cl2 N5 V
SMILES	CN(C)[V](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)Cl
Title of publication	Synthesis and structure of early transition metal NHC complexes
Authors of publication	Lorber, Christian; Vendier, Laure
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	35
Pages of publication	6972
a	15.1034 ± 0.0014 Å
b	11.517 ± 0.0011 Å
c	24.931 ± 0.002 Å
α	90°
β	93.688 ± 0.007°
γ	90°
Cell volume	4327.7 ± 0.7 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
179717 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/19.	7001939.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001939.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001939.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001939.cif