Crystallography Open Database

Information card for entry 4510972

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Structure parameters

Formula	C18 H23 N5
Calculated formula	C18 H23 N5
SMILES	N(c1cc(cc(c1)C)C)/C(=N\C(=N\c1cc(cc(c1)C)C)N)N
Title of publication	The Brønsted-Lowry Reaction Revisited: Glass-Forming Properties of Salts of 1,5-Dimexylbiguanide
Authors of publication	Carvalho, Simão P.; Wang, Ruiyao; Wang, Haotian; Ball, Brian; Lebel, Olivier
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	6
Pages of publication	2734
a	14.3364 ± 0.0003 Å
b	7.5018 ± 0.0002 Å
c	16.4621 ± 0.0003 Å
α	90°
β	107.716 ± 0.001°
γ	90°
Cell volume	1686.52 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
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	0.0592
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510972.cif
179656	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510972.cif
114457	2014-05-24	cif/ Adding structures of 4510971, 4510972, 4510973 via cif-deposit CGI script.	4510972.cif