Information card for entry 7200932

Structure parameters

• Formula: C16 H13 N3 O
• Calculated formula: C16 H13 N3 O
• SMILES: c1ccc(C(=c2cccn2)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: 36.367 ± 0.0016 Å
• b: 9.2645 ± 0.0003 Å
• c: 16.8012 ± 0.0007 Å
• α: 90°
• β: 109.829 ± 0.002°
• γ: 90°
• Cell volume: 5325.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1534
• 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: No