Crystallography Open Database

Information card for entry 4504000

Preview

Coordinates	4504000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 F4 O4
Calculated formula	C20 H14 F4 O4
SMILES	c1c(cc(F)cc1COC(=O)/C=C\C=C/C(=O)OCc1cc(cc(F)c1)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	3.832 ± 0.002 Å
b	9.876 ± 0.006 Å
c	12.178 ± 0.006 Å
α	71.04 ± 0.04°
β	81.01 ± 0.04°
γ	78.94 ± 0.05°
Cell volume	425.6 ± 0.4 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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