Crystallography Open Database

Information card for entry 2312772

Preview

Coordinates	2312772.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-Di-4-pyridylpropane–2-hydroxybenzene-1,4-dicarboxylic acid (1/2)
Formula	C29 H26 N2 O10
Calculated formula	C29 H26 N2 O10
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
a	22.9392 ± 0.0011 Å
b	4.7809 ± 0.0002 Å
c	24.1632 ± 0.0011 Å
α	90°
β	96.542 ± 0.006°
γ	90°
Cell volume	2632.7 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
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	0.1035
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
297904 (current)	2025-02-27	cif/ Adding structures of 2312765, 2312766, 2312767, 2312768, 2312769, 2312770, 2312771, 2312772, 2312773 via cif-deposit CGI script.	2312772.cif