Crystallography Open Database

Information card for entry 7026537

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Structure parameters

Formula	C33 H41 Cl5 N4
Calculated formula	C33 H41 Cl5 N4
SMILES	n1(c([n+](cc1)c1c(cc(cc1C)C)C)/N=C(Nc1c(cccc1C)C)\C)c1c(cc(cc1C)C)C.[Cl-].ClCCl.ClCCl
Title of publication	Coordination study of a new class of imine imidazol-2-imine ligands to titanium(IV) and palladium(II).
Authors of publication	Dastgir, Sarim; Lavoie, Gino G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	30
Pages of publication	6943 - 6946
a	15.8893 ± 0.0008 Å
b	15.8157 ± 0.0005 Å
c	13.8555 ± 0.0009 Å
α	90°
β	90.342 ± 0.0018°
γ	90°
Cell volume	3481.8 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
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	0.1251
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7026537.cif
179971	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/65.	7026537.cif
93525	2014-01-13	cif/ Adding structures of 7026537, 7026538, 7026539, 7026540 via cif-deposit CGI script.	7026537.cif