Crystallography Open Database

Information card for entry 7213291

Preview

Coordinates	7213291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H6 Cl F5 O
Calculated formula	C13 H6 Cl F5 O
SMILES	C1(=O)[C@@](F)(Cl)C(=C(F)[C@]2(F)[C@@]1(F)[C@@H]2c1ccccc1)F.C1(=O)[C@](F)(Cl)C(=C(F)[C@@]2(F)[C@]1(F)[C@H]2c1ccccc1)F
Title of publication	Reactions of polyfluorinated cyclohexadienones with diazoalkanes. Part 1. Formation of cyclopropanes from polyfluorinated cyclohexa-2,4-dienones with diazomethane and phenyldiazomethane
Authors of publication	Kovtonyuk, Vladimir N.; Kobrina, Ljubov S.; Gatilov, Yurij V.; Bagryanskaya, Irina Yu.; Fröhlich, Roland; Haufe, Günter
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2000
Journal issue	12
Pages of publication	1929
a	11.205 ± 0.001 Å
b	13.755 ± 0.001 Å
c	7.725 ± 0.001 Å
α	90°
β	91.28 ± 0.01°
γ	90°
Cell volume	1190.3 ± 0.2 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
180463 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/32.	7213291.cif
96019	2014-01-28	cif/ Adding structures of 7213290, 7213291 via cif-deposit CGI script.	7213291.cif