Crystallography Open Database

Information card for entry 4507696

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Structure parameters

Common name	guanidine
Chemical name	guanidine
Formula	C H5 N3
Calculated formula	C H5 N3
SMILES	C(=N)(N)N
Title of publication	Single-Crystal Neutron Diffraction Study on Guanidine, CN3H5
Authors of publication	Sawinski, Peter Klaus; Meven, Martin; Englert, Ulli; Dronskowski, Richard
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1730
a	8.5022 ± 0.0002 Å
b	9.0863 ± 0.0002 Å
c	15.6786 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1211.23 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.208
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.7937 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507696.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4507696.cif
85630	2013-05-07	cif/ Adding structures of 4507696, 4507697 via cif-deposit CGI script.	4507696.cif