Crystallography Open Database

Information card for entry 1551799

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Structure parameters

Formula	C16 H39 Cl3 Cu2 N6 O15
Calculated formula	C16 H39 Cl3 Cu2 N6 O15
SMILES	[Cu]123([NH]4CC[NH]1CC[N]2(CC4)CC[C@@H]1[O]3[Cu]23([OH2])[NH]4CC[NH]2CC[N]3(CC4)C1)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Crystal Structure of Dinuclear Cu(II) Complex of 1,4-Di(1,4,7-triazonan-1-yl)butan-2-ol
Authors of publication	KIM, Youngmee; KIM, Junghee
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	7
a	9.808 ± 0.009 Å
b	14.308 ± 0.013 Å
c	10.951 ± 0.01 Å
α	90°
β	103.075 ± 0.015°
γ	90°
Cell volume	1497 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.2046
Weighted residual factors for all reflections included in the refinement	0.2219
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551799.cif
216411	2019-06-20	cif/ Adding structures of 1551799 via cif-deposit CGI script.	1551799.cif