Information card for entry 1502761

Structure parameters

• Formula: C61 H61 N3
• Calculated formula: C61 H61 N3
• SMILES: c1(c(cc(cc1Cc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C)C(C)(C)C)Cc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C)N=Nc1ccncc1
• 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: 11.4828 ± 0.0014 Å
• b: 12.8037 ± 0.0016 Å
• c: 17.557 ± 0.002 Å
• α: 103.938 ± 0.0017°
• β: 103.837 ± 0.0008°
• γ: 98.1698 ± 0.0014°
• Cell volume: 2377.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No