Crystallography Open Database

Information card for entry 7001940

7001939 << 7001940 >> 7001941

Preview

Coordinates	7001940.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 Cl2 N4 Zr
Calculated formula	C25 H36 Cl2 N4 Zr
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Zr](N(C)C)(N(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	9.5739 ± 0.0003 Å
b	16.2577 ± 0.0004 Å
c	17.9949 ± 0.0005 Å
α	90°
β	101.69 ± 0.003°
γ	90°
Cell volume	2742.8 ± 0.14 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	7001940.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001940.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001940.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001940.cif