Information card for entry 2221505

Structure parameters

• Chemical name: 2,2'-Diamino-<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)dibenzamide
• Formula: C20 H18 N4 O2
• Calculated formula: C20 H18 N4 O2
• SMILES: O=C(Nc1c(NC(=O)c2c(N)cccc2)cccc1)c1c(N)cccc1
• Title of publication: 2,2'-Diamino-<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)dibenzamide
• Authors of publication: Booysen, Irvin; Gerber, Thomas I. A.; Hosten, Eric; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o850
• a: 8.7464 ± 0.0003 Å
• b: 14.4308 ± 0.0006 Å
• c: 13.6161 ± 0.0006 Å
• α: 90°
• β: 97.291 ± 0.003°
• γ: 90°
• Cell volume: 1704.69 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes