Crystallography Open Database

Information card for entry 2225614

Preview

Coordinates	2225614.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(Naphthalene-1,4-diyl)dimethyl dibenzoate
Formula	C26 H20 O4
Calculated formula	C26 H20 O4
SMILES	O=C(c1ccccc1)OCc1ccc(c2c1cccc2)COC(=O)c1ccccc1
Title of publication	(Naphthalene-1,4-diyl)dimethyl dibenzoate
Authors of publication	Xia, Liang-You
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	4
Pages of publication	o860
a	3.9919 ± 0.0006 Å
b	60.385 ± 0.008 Å
c	16.231 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3912.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2225614.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2225614.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2225614.cif
1144	2010-05-03	cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition.	2225614.cif