Information card for entry 7206849

Structure parameters

• Formula: C17 H16 N2 O2
• Calculated formula: C17 H16 N2 O2
• SMILES: COC(=O)c1ccc(cc1)C(c1ccc[nH]1)c1ccc[nH]1
• Title of publication: A free-base dipyrrin capable of forming extended architectures comparable to those of its metal(ii) complex counterparts
• Authors of publication: Artigau, Marine; Bonnet, Antoine; Ladeira, Sonia; Hoffmann, Pascal; Vigroux, Alain
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 7149
• a: 5.6828 ± 0.0003 Å
• b: 7.6675 ± 0.0004 Å
• c: 16.4091 ± 0.0009 Å
• α: 96.408 ± 0.004°
• β: 95.194 ± 0.004°
• γ: 95.251 ± 0.004°
• Cell volume: 703.87 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.114
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No