Crystallography Open Database

Information card for entry 4335061

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Structure parameters

Formula	C27 H32 Cl4 Cu N6 O13
Calculated formula	C27 H32 Cl4 Cu N6 O13
SMILES	[Cu]123([n]4c([C@H]5[N]2([C@H]([C@]2(C[N]3(C[C@@]5(C2O)C(=O)OC)C)C(=O)OC)c2[n]1ccc(Cl)c2)C)cc(Cl)cc4)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
Title of publication	Tuning of the Properties of Transition-Metal Bispidine Complexes by Variation of the Basicity of the Aromatic Donor Groups
Authors of publication	Peter Comba; Michael Morgen; Hubert Wadepohl
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6481 - 6501
a	15.36945 ± 0.00015 Å
b	12.86281 ± 0.0001 Å
c	17.41038 ± 0.00012 Å
α	90°
β	90.5118 ± 0.0007°
γ	90°
Cell volume	3441.8 ± 0.05 Å³
Cell temperature	115 ± 1 K
Ambient diffraction temperature	115 ± 1 K
Number of distinct elements	6
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	0.0383
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335061.cif
179453	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50.	4335061.cif
100965	2014-02-10	cif/ Adding structures of 4335061 via cif-deposit CGI script.	4335061.cif