Information card for entry 7200933

Structure parameters

• Formula: C16 H15 N3 O
• Calculated formula: C16 H15 N3 O
• SMILES: c1ccc(C(c2ccc[nH]2)c2ccc(cc2)C(=O)N)[nH]1
• Title of publication: Combination of primary amide and dipyrrin for the elaboration of extended architectures built upon both coordination and hydrogen bonding
• Authors of publication: Baudron, Stéphane A.; Salazar-Mendoza, Domingo; Hosseini, Mir Wais
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1245
• a: 8.313 ± 0.0003 Å
• b: 9.5783 ± 0.0003 Å
• c: 9.802 ± 0.0003 Å
• α: 80.064 ± 0.002°
• β: 65.596 ± 0.002°
• γ: 74.133 ± 0.002°
• Cell volume: 682.08 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No