Crystallography Open Database

Information card for entry 2312767

Preview

Coordinates	2312767.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3-bis(3-Pyridyl)urea succinic acid
Formula	C15 H16 N4 O5
Calculated formula	C15 H16 N4 O5
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	37.809 ± 0.013 Å
b	5.2412 ± 0.0019 Å
c	16.254 ± 0.006 Å
α	90°
β	108.433 ± 0.018°
γ	90°
Cell volume	3055.7 ± 1.9 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.0492
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.0829
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.	2312767.cif