Crystallography Open Database

Information card for entry 4501006

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Structure parameters

Formula	C3 H7 Cl N6
Calculated formula	C3 H7 Cl N6
SMILES	[Cl-].n1ncn(c1)NC(=[NH2+])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	9.4 ± 0.002 Å
b	7.337 ± 0.002 Å
c	10.007 ± 0.003 Å
α	90°
β	105.25 ± 0.02°
γ	90°
Cell volume	665.9 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4501006.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.	4501006.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501006.cif
34722	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501006 via cif-deposit CGI script.	4501006.cif