Information card for entry 2011385

Structure parameters

• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: Nc1ccc(cc1)C(=O)O.N#Cc1ccc(cc1)N
• Title of publication: The 1:1 adduct of 4-aminobenzoic acid with 4-aminobenzonitrile
• Authors of publication: Smith, Graham; Bott, Raymond C.; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1155 - 1156
• a: 4.86 ± 0.003 Å
• b: 32.543 ± 0.004 Å
• c: 8.538 ± 0.003 Å
• α: 90°
• β: 94.79 ± 0.04°
• γ: 90°
• Cell volume: 1345.6 ± 1 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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 significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.795
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No