Crystallography Open Database

Information card for entry 2312769

Preview

Coordinates	2312769.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(Hexamethylenetetraamine) m-benzenedicarboxylic acid
Formula	C20 H30 N8 O4
Calculated formula	C20 H30 N8 O4
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	6.9874 ± 0.0002 Å
b	13.8458 ± 0.0004 Å
c	21.4834 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2078.44 ± 0.1 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0128
Residual factor for significantly intense reflections	0.0123
Weighted residual factors for significantly intense reflections	0.0288
Weighted residual factors for all reflections included in the refinement	0.029
Goodness-of-fit parameter for all reflections included in the refinement	1.1339
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.	2312769.cif