Crystallography Open Database

Information card for entry 4512414

Preview

Coordinates	4512414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 N4 O4
Calculated formula	C40 H38 N4 O4
SMILES	c1(ccncc1)c1ccncc1.N(c1c(cccc1)C(=O)O)c1cccc(c1C)C.N(c1c(cccc1)C(=O)O)c1cccc(c1C)C
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	7.3302 ± 0.0004 Å
b	8.6992 ± 0.0005 Å
c	13.6719 ± 0.0008 Å
α	106.276 ± 0.001°
β	99.368 ± 0.001°
γ	98.738 ± 0.001°
Cell volume	807.55 ± 0.08 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0476
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4512414.cif
130469	2015-02-04	cif/ Updating files of 4512412, 4512413, 4512414, 4512415, 4512416 Original log message: Adding full bibliography for 4512412--4512416.cif.	4512414.cif
127817	2014-11-22	cif/ Adding structures of 4512414 via cif-deposit CGI script.	4512414.cif