Crystallography Open Database

Information card for entry 8000164

Preview

Coordinates	8000164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 F6 O4
Calculated formula	C20 H11.408 F6 O4
Title of publication	Photodimerization Mechanism of Bis(3,4,5-trifluorobenzyl) (E,E)-Muconate in a Columnar Assembly in the Crystalline State
Authors of publication	Mori, Yutaka; Matsumoto, Akikazu
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	4
Pages of publication	510
a	3.979 ± 0.003 Å
b	20.55 ± 0.02 Å
c	11.537 ± 0.008 Å
α	90°
β	95.15 ± 0.04°
γ	90°
Cell volume	939.6 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1806
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1661
Weighted residual factors for all reflections included in the refinement	0.2159
Goodness-of-fit parameter for all reflections included in the refinement	0.876
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8000164.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000164.cif
94304	2014-01-22	cif/ Adding structures of 8000163, 8000164 via cif-deposit CGI script.	8000164.cif