Crystallography Open Database

Information card for entry 4306750

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Structure parameters

Formula	C26 H25 Cl2 Cu N5 O8
Calculated formula	C26 H25 Cl2 Cu N5 O8
SMILES	[Cu]123([n]4ccccc4C[N]2(Cc2[n]1cccc2)Cc1[n]3c(ccc1)c1ccccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	H2O2-Reactivity of Copper(II) Complexes Supported by Tris[(pyridin-2-yl)methyl]amine Ligands with 6-Phenyl Substituents
Authors of publication	Atsushi Kunishita; Minoru Kubo; Hirohito Ishimaru; Takashi Ogura; Hideki Sugimoto; Shinobu Itoh
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	12032 - 12039
a	10.585 ± 0.006 Å
b	10.625 ± 0.005 Å
c	24.121 ± 0.019 Å
α	90°
β	95.73 ± 0.04°
γ	90°
Cell volume	2699 ± 3 Å³
Cell temperature	153.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4306750.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4306750.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306750.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306750.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306750.cif