Crystallography Open Database

Information card for entry 2311773

Preview

Coordinates	2311773.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hexamethylenetetramine bis(4-methylbenzoic acid)
Formula	C22 H28 N4 O4
Calculated formula	C22 H28 N4 O4
SMILES	OC(=O)c1ccc(cc1)C.OC(=O)c1ccc(cc1)C.N12CN3CN(C1)CN(C2)C3
Title of publication	Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.
Authors of publication	Chia, Tze Shyang; Quah, Ching Kheng
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	879 - 890
a	6.202 ± 0.002 Å
b	28.482 ± 0.01 Å
c	12.225 ± 0.004 Å
α	90°
β	100.276 ± 0.007°
γ	90°
Cell volume	2124.9 ± 1.2 Å³
Cell temperature	250 ± 0.1 K
Ambient diffraction temperature	250 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
246103 (current)	2019-12-26	cif/ Adding structures of 2311764, 2311765, 2311766, 2311767, 2311768, 2311769, 2311770, 2311771, 2311772, 2311773, 2311774, 2311775 via cif-deposit CGI script.	2311773.cif