Crystallography Open Database

Information card for entry 2311464

Preview

Coordinates	2311464.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Hexamethylenetetraminium 2-chloro-4-nitro-benzoate
Formula	C13 H16 Cl N5 O4
Calculated formula	C13 H16 Cl N5 O4
SMILES	C1[NH+]2CN3CN1CN(C3)C2.c1(c(cc(cc1)N(=O)=O)Cl)C(=O)[O-]
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	12.0663 ± 0.0002 Å
b	19.5741 ± 0.0004 Å
c	6.6473 ± 0.0001 Å
α	90°
β	105.82 ± 0.001°
γ	90°
Cell volume	1510.54 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	2311464.cif