Crystallography Open Database

Information card for entry 4088165

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Structure parameters

Formula	C33 H35 Cl8 Cu2 N7 O20
Calculated formula	C33 H35 Cl8 Cu2 N7 O20
SMILES	[Cu]1([OH2])([OH2])([n]2c3nc4[n]([Cu]5([OH2])([OH2])[N]#CC)c(c6[n]5cccc6)ccc4c(c3ccc2c2[n]1cccc2)c1ccccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(Cl)Cl.C(Cl)Cl
Title of publication	Dicopper Complexes with Anthyridine-Based Ligands: Coordination and Catalytic Activity
Authors of publication	Huang, Da-wei; Liu, Yi-Hung; Peng, Shie-Ming; Liu, Shiuh-Tzung
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	2
Pages of publication	151
a	12.533 ± 0.0004 Å
b	14.6328 ± 0.0006 Å
c	15.9142 ± 0.0006 Å
α	109.641 ± 0.004°
β	97.363 ± 0.003°
γ	113.854 ± 0.004°
Cell volume	2392.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4088165.cif
237321	2019-11-24	cif/ Adding structures of 4088164, 4088165 via cif-deposit CGI script.	4088165.cif