Information card for entry 4501006

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 ų
• 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 Fobs: No