Crystallography Open Database

Information card for entry 4512416

Preview

Coordinates	4512416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 F6 N6 O4
Calculated formula	C36 H26 F6 N6 O4
SMILES	c1cc(ccn1)c1ccncc1.FC(F)(F)c1cc(Nc2ncccc2C(=O)O)ccc1.FC(F)(F)c1cc(Nc2ncccc2C(=O)O)ccc1
Title of publication	Fenamate Cocrystals with 4,4′-Bipyridine: Structural and Thermodynamic Aspects
Authors of publication	Surov, Artem O.; Simagina, Anna A.; Manin, Nikolay G.; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Perlovich, German L.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	1
Pages of publication	228
a	26 ± 0.004 Å
b	6.7394 ± 0.001 Å
c	19.854 ± 0.003 Å
α	90°
β	111.386 ± 0.002°
γ	90°
Cell volume	3239.4 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179671 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24.	4512416.cif
130469	2015-02-04	cif/ Updating files of 4512412, 4512413, 4512414, 4512415, 4512416 Original log message: Adding full bibliography for 4512412--4512416.cif.	4512416.cif
127819	2014-11-22	cif/ Adding structures of 4512416 via cif-deposit CGI script.	4512416.cif