Information card for entry 7120812

Structure parameters

• Formula: C26 H22 N4
• Calculated formula: C26 H22 N4
• SMILES: n1c2c3[nH]c(cc3)C3=C(c4nc(=c5[nH]c(cc5)=C5C(=c1cc2)CCC5)cc4)CCC3
• 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: 6.516 ± 0.0008 Å
• b: 14.1444 ± 0.0019 Å
• c: 20.123 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1854.6 ± 0.4 ų
• Cell temperature: 103 ± 0.2 K
• Ambient diffraction temperature: 103 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No