Crystallography Open Database

Information card for entry 4512412

Preview

Coordinates	4512412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32 Cl2 N4 O4
Calculated formula	C38 H32 Cl2 N4 O4
SMILES	c1cc(ccn1)c1ccncc1.N(c1c(cccc1)C(=O)O)c1cccc(c1C)Cl.N(c1c(cccc1)C(=O)O)c1cccc(c1C)Cl
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	4.7315 ± 0.0012 Å
b	45.263 ± 0.012 Å
c	7.929 ± 0.002 Å
α	90°
β	106.911 ± 0.003°
γ	90°
Cell volume	1624.7 ± 0.7 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
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	0.0567
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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.	4512412.cif
130469	2015-02-04	cif/ Updating files of 4512412, 4512413, 4512414, 4512415, 4512416 Original log message: Adding full bibliography for 4512412--4512416.cif.	4512412.cif
127815	2014-11-22	cif/ Adding structures of 4512412 via cif-deposit CGI script.	4512412.cif