Crystallography Open Database

Information card for entry 1501607

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Structure parameters

Formula	C14 H16 Cl N5
Calculated formula	C14 H16 Cl N5
SMILES	C(=NC(Nc1ccccc1)=[NH2+])(Nc1ccccc1)N.[Cl-]
Title of publication	A practical guide to arylbiguanides — Synthesis and structural characterization
Authors of publication	Olivier LeBel; Thierry Maris; Hugues Duval; James D. Wuest
Journal of publication	Can. J. Chem.
Year of publication	2005
Journal volume	83
Pages of publication	615 - 625
a	9.627 ± 0.005 Å
b	4.9751 ± 0.0005 Å
c	35.2533 ± 0.0005 Å
α	90°
β	95.79 ± 0.02°
γ	90°
Cell volume	1679.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0652
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1784
Weighted residual factors for all reflections included in the refinement	0.1869
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1501607.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501607.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1501607.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501607.cif
26831	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 1501607, 1501608 via cif-deposit CGI script.	1501607.cif