Crystallography Open Database

Information card for entry 7111781

Preview

Coordinates	7111781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cl2 Ni O18
Calculated formula	C20 H20 Cl2 Ni O18
SMILES	CC1=CC2C3C(=[O][Ni]4([O]=2)([OH2])([O]=C2C=C(C)OC5=C2C(=[O]4)OC(=C5)C)[OH2])OC(=CC=3O1)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	9.952 ± 0.003 Å
b	12.636 ± 0.003 Å
c	10.439 ± 0.003 Å
α	90°
β	95.348 ± 0.004°
γ	90°
Cell volume	1307 ± 0.6 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	0.0368
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
180231 (current)	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.	7111781.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.	7111781.cif