Crystallography Open Database

Information card for entry 4501007

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Structure parameters

Formula	C2 H8 Cl N5 O
Calculated formula	C2 H8 Cl N5 O
SMILES	[Cl-].O.[nH]1nc[n+](c1N)N
Title of publication	(Di)-aminoguanidine Functionalization through Transamination: An Avenue to an Auspicious Class of Supramolecular Synthons
Authors of publication	Naik, Anil D.; Tinant, Bernard; Léonard, Alexandre; Marchand-Brynaert, Jacqueline; Su, Bao-Lian; Garcia, Yann
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	9
Pages of publication	4034
a	6.183 ± 0.002 Å
b	6.205 ± 0.002 Å
c	8.795 ± 0.003 Å
α	83.75 ± 0.02°
β	78.82 ± 0.02°
γ	86.52 ± 0.02°
Cell volume	328.78 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.243
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	4501007.cif
179541	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/10.	4501007.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501007.cif
34723	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501007 via cif-deposit CGI script.	4501007.cif