Crystallography Open Database

Information card for entry 2311462

Preview

Coordinates	2311462.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hexamethylenetetraminium hydrogen bis(2-chloro-4-nitro-benzoate)
Formula	C20 H20 Cl2 N6 O8
Calculated formula	C20 H20 Cl2 N6 O8
Title of publication	Stoichiometric and polymorphic salts of hexa-methyl-ene-tetra-minium and 2-chloro-4-nitro-benzoate.
Authors of publication	Lemmerer, Andreas; Motlaung, Xolani
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1630 - 1635
a	8.2777 ± 0.0002 Å
b	19.7942 ± 0.0005 Å
c	13.5331 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2217.4 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
245903 (current)	2019-12-25	cif/ Adding structures of 2311461, 2311462, 2311463, 2311464 via cif-deposit CGI script.	2311462.cif