Information card for entry 7201943

Structure parameters

• Formula: C15 H11 N3 O2
• Calculated formula: C15 H11 N3 O2
• SMILES: c1ccc(C(=c2cccn2)c2ccc(cc2)N(=O)=O)[nH]1
• Title of publication: Conformational flexibility of dipyrromethenes: supramolecular assemblies with hydroquinones
• Authors of publication: Shin, Ji-Young; Patrick, Brian O.; Dolphin, David
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 960
• a: 14.6809 ± 0.0016 Å
• b: 7.4146 ± 0.0009 Å
• c: 24.35 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2650.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No