Crystallography Open Database

Information card for entry 7111779

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Structure parameters

Formula	C20 H20 Cl2 Cu O18
Calculated formula	C20 H20 Cl2 Cu O18
SMILES	CC1=CC2c3c(=[O][Cu]4([O]=2)([OH2])([O]=C2C=C(C)Oc5c2c(=[O]4)oc(c5)C)[OH2])oc(cc3O1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Synthesis and structural characterization of a fused bispyrone and preparation of the first metal bispyrylium complexes
Authors of publication	Waynant, Kristopher V.; White, James D.; Zakharov, Lev
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	29
Pages of publication	5304 - 5306
a	9.9449 ± 0.001 Å
b	12.6414 ± 0.0013 Å
c	10.4593 ± 0.0011 Å
α	90°
β	95.359 ± 0.002°
γ	90°
Cell volume	1309.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0251
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111779.cif
180231	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111779.cif
96773	2014-01-29	cif/ Adding structures of 7111773, 7111774, 7111775, 7111776, 7111777, 7111778, 7111779, 7111780, 7111781, 7111782, 7111783 via cif-deposit CGI script.	7111779.cif