Crystallography Open Database

Information card for entry 2022121

2022120 << 2022121 >> 2022122

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Structure parameters

Common name	1-(<i>o</i>-Tolyl)biguanidium chloride
Chemical name	2-[Amino(iminiumyl)methyl]-1-(2-methylphenyl)guanidine chloride
Formula	C9 H14 Cl N5
Calculated formula	C9 H14 Cl N5
SMILES	[Cl-].N(=C(N)N)C(=[NH+]c1c(cccc1)C)N
Title of publication	Synthesis, structural elucidation, characterization and theoretical DFT study of 1-(<i>o</i>-tolyl)biguanidium chloride
Authors of publication	Kaabi, Kamel; Klai, Kacem; Wenger, Emmanuel; Jelsch, Christian; Lefebvre, Frédéric; Nasr, Cherif Ben
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	6
a	18.464 ± 0.0007 Å
b	13.7652 ± 0.0006 Å
c	9.3158 ± 0.0003 Å
α	90°
β	98.847 ± 0.004°
γ	90°
Cell volume	2339.54 ± 0.16 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
252170 (current)	2020-05-19	cif/ hkl/ Adding structures of 2022121 via cif-deposit CGI script.	2022121.cif 2022121.hkl