Information card for entry 7120813

Structure parameters

• Formula: C28 H26 N4
• Calculated formula: C28 H26 N4
• SMILES: c12ccc(c3ccc(=C4C(=c5ccc(=c6ccc(C7=C2CCCC7)n6)[nH]5)CCCC4)n3)[nH]1
• Title of publication: First synthesis of meso-dicycloalkylporphycenes: ring strain effects on structural and optical properties of isomeric porphyrins
• Authors of publication: Ono, Toshikazu; Koga, Daiki; Yoza, Kenji; Hisaeda, Yoshio
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 4.8312 ± 0.0012 Å
• b: 9.604 ± 0.002 Å
• c: 11.229 ± 0.003 Å
• α: 82.626 ± 0.004°
• β: 81.11 ± 0.004°
• γ: 80.418 ± 0.004°
• Cell volume: 504.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No