Crystallography Open Database

Information card for entry 2311775

Preview

Coordinates	2311775.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hexamethylenetetramine bis(4-methylbenzoic acid)
Formula	C22 H28 N4 O4
Calculated formula	C22 H27 N4 O4
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	10.1958 ± 0.0013 Å
b	7.3592 ± 0.0009 Å
c	28.718 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2154.8 ± 0.5 Å³
Cell temperature	290 ± 0.1 K
Ambient diffraction temperature	290 ± 0.1 K
Number of distinct elements	4
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.1061
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.2193
Weighted residual factors for all reflections included in the refinement	0.2421
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	2311775.cif