Crystallography Open Database

Information card for entry 4503999

Preview

Coordinates	4503999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 F4 O4
Calculated formula	C20 H14 F4 O4
SMILES	C(=O)(/C=C\C=C/C(=O)OCc1c(cccc1F)F)OCc1c(cccc1F)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	4.0798 ± 0.0011 Å
b	12.561 ± 0.003 Å
c	16.697 ± 0.006 Å
α	90°
β	96.257 ± 0.015°
γ	90°
Cell volume	850.6 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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