Crystallography Open Database

Information card for entry 7001947

7001946 << 7001947 >> 7001948

Preview

Coordinates	7001947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H66 Cl3 N5 Ti
Calculated formula	C54 H66 Cl3 N5 Ti
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ti](=Nc1c(cccc1C(C)C)C(C)C)(Cl)(Cl)Cl.c1n(cc[n+]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	16.8092 ± 0.0009 Å
b	11.886 ± 0.0006 Å
c	27.6624 ± 0.0011 Å
α	90°
β	93.217 ± 0.003°
γ	90°
Cell volume	5518.1 ± 0.5 Å³
Cell temperature	180 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	0.0784
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	7001947.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001947.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001947.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001947.cif