Crystallography Open Database

Information card for entry 7111773

Preview

Coordinates	7111773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Ba Cl2 O18
Calculated formula	C20 H20 Ba Cl2 O18
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	10.1152 ± 0.0015 Å
b	10.2248 ± 0.0015 Å
c	12.9429 ± 0.0019 Å
α	92.527 ± 0.002°
β	99.751 ± 0.002°
γ	97.818 ± 0.002°
Cell volume	1303.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0209
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.186
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
189178 (current)	2016-12-17	cif/7/11/ (antanas@echidna.ibt.lt) Marking attached hydrogens atoms in entries 7111773, 7111778.	7111773.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.	7111773.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.	7111773.cif