Information card for entry 1502760

Structure parameters

• Formula: C47 H49 N3
• Calculated formula: C46.7 H48.1 N3
• SMILES: N(=Nc1ccncc1)c1c(cccc1c1cc(cc(c1)C#CC(C)(C)C)C#CC(C)(C)C)c1cc(cc(c1)C#CC(C)(C)C)C#CC(C)(C)C
• Title of publication: Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines.
• Authors of publication: Suwa, Kazuya; Otsuki, Joe; Goto, Kei
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 2
• Pages of publication: 884 - 890
• a: 11.408 ± 0.002 Å
• b: 25.189 ± 0.005 Å
• c: 28.093 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8073 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.1313
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No