Crystallography Open Database

Information card for entry 4504002

Preview

Coordinates	4504002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H10 F8 O4
Calculated formula	C20 H10 F8 O4
SMILES	C(=O)(OCc1c(F)c(c(c(F)c1)F)F)/C=C\C=C/C(=O)OCc1c(c(c(c(F)c1)F)F)F
Title of publication	Molecular Stacking and Photoreactions of Fluorine-Substituted Benzyl Muconates in the Crystals
Authors of publication	Mori, Yutaka; Matsumoto, Akikazu
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	2
Pages of publication	377
a	11.483 ± 0.005 Å
b	7.009 ± 0.003 Å
c	11.849 ± 0.005 Å
α	90°
β	104.5 ± 0.04°
γ	90°
Cell volume	923.3 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
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	0.0954
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1843
Weighted residual factors for all reflections included in the refinement	0.2056
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179575 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/40.	4504002.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4504002.cif
44873	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504002 via cif-deposit CGI script.	4504002.cif