Information card for entry 2212158

Structure parameters

• Chemical name: N,N'-Bis(2-aminobenzyl)ethane-1,2-diamine
• Formula: C16 H22 N4
• Calculated formula: C16 H22 N4
• SMILES: Nc1ccccc1CNCCNCc1ccccc1N
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diamine
• Authors of publication: Rodríguez de Barbarín, Cecilia; Bernès, Sylvain; Nájera, Blanca; Elizondo, Perla; Cerda, Patricia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o549 - o550
• a: 9.974 ± 0.003 Å
• b: 22.729 ± 0.007 Å
• c: 6.384 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1447.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes