Information card for entry 2211380

Structure parameters

• Chemical name: N-(4-Nitrobenzyl)benzene-1,2-diamine
• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: c1(c(cccc1)N)NCc1ccc(cc1)N(=O)=O
• Title of publication: <i>N</i>-(4-Nitrobenzyl)benzene-1,2-diamine
• Authors of publication: Silversides, Jon D.; Sparke, Amanda E.; Archibald, Stephen J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5944 - o5946
• a: 10.503 ± 0.002 Å
• b: 6.7427 ± 0.0009 Å
• c: 16.452 ± 0.003 Å
• α: 90°
• β: 94.032 ± 0.015°
• γ: 90°
• Cell volume: 1162.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1089
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes