Crystallography Open Database

Information card for entry 8102501

Preview

Coordinates	8102501.cif

Structure parameters

Formula	C21 H10 F8 O4
Calculated formula	C21 H10 F8 O4
SMILES	O=C(OC)c1c(c(c(C2=CC=C(C2)c2c(c(c(c(c2F)F)C(=O)OC)F)F)c(c1F)F)F)F
Title of publication	Crystal structure of dimethyl 4,4'-(cyclopenta-3,5-diene-1,3-diyl)bis(2,3,5,6-tetrafluorobenzoate), C21H10F8O4
Authors of publication	Barbara Enk; Klaus Wurst; Benno Bildstein
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	668
a	7.9194 ± 0.0002 Å
b	8.014 ± 0.0002 Å
c	32.157 ± 0.0008 Å
α	89.179 ± 0.002°
β	88.127 ± 0.002°
γ	66.049 ± 0.002°
Cell volume	1864.15 ± 0.09 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 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	0.1053
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	8102501.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.	8102501.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102501.cif
13240	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102501 via cif-deposit CGI script.	8102501.cif