Information card for entry 2100667

Structure parameters

• Common name: ethylenediamine
• Chemical name: 1,2-diaminoethane phase I alpha
• Formula: C2 H8 N2
• Calculated formula: C2 H8 N2
• SMILES: NCCN
• Title of publication: Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure
• Authors of publication: Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: 1078 - 1089
• a: 5.078 ± 0.005 Å
• b: 7.204 ± 0.008 Å
• c: 5.528 ± 0.012 Å
• α: 90°
• β: 115.24 ± 0.18°
• γ: 90°
• Cell volume: 182.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.108
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes