Crystallography Open Database

Information card for entry 2312773

Preview

Coordinates	2312773.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-4-(4-Methylstyryl)pyridine–(E)-but-2-enedioic acid (2/1)
Formula	C32 H30 N2 O4
Calculated formula	C32 H30 N2 O4
SMILES	c1cc(ccn1)/C=C/c1ccc(C)cc1.c1cc(cc[nH+]1)/C=C/c1ccc(C)cc1.C(=O)(/C=C/C(=O)O)[O-]
Title of publication	Computation screening for incorrectly determined cocrystal structures.
Authors of publication	Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2025
Journal volume	81
Journal issue	2
Pages of publication	208 - 216
a	21.952 Å
b	7.3477 Å
c	17 Å
α	90°
β	104.61°
γ	90°
Cell volume	2653.38 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	0.9802
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
299166 (current)	2025-04-05	cif/ Updating files of 2312765, 2312766, 2312767, 2312768, 2312769, 2312770, 2312771, 2312772, 2312773 Original log message: Adding full bibliography for 2312765--2312773.cif.	2312773.cif
297904	2025-02-27	cif/ Adding structures of 2312765, 2312766, 2312767, 2312768, 2312769, 2312770, 2312771, 2312772, 2312773 via cif-deposit CGI script.	2312773.cif