Crystallography Open Database

Information card for entry 4503995

Preview

Coordinates	4503995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 F6 O4
Calculated formula	C20 H12 F6 O4
SMILES	c1(c(F)c(F)cc(COC(=O)/C=C/C=C/C(=O)OCc2cc(c(c(F)c2)F)F)c1)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	3.8986 ± 0.0007 Å
b	20.073 ± 0.005 Å
c	11.586 ± 0.002 Å
α	90°
β	96.466 ± 0.012°
γ	90°
Cell volume	900.9 ± 0.3 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	0.0898
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1825
Weighted residual factors for all reflections included in the refinement	0.1906
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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