Information card for entry 7231880

Structure parameters

• Formula: C46 H26 Cl2 F8 N4
• Calculated formula: C45.586 H25.172 Cl1.586 F8 N4
• Title of publication: Gram-scale synthesis of porphycenes through acid-catalyzed oxidative macrocyclizations of E/Z-mixed 5,6-diaryldipyrroethenes
• Authors of publication: Ono, Toshikazu; Xu, Ning; Koga, Daiki; Ideo, Toshihiro; Sugimoto, Manabu; Hisaeda, Yoshio
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 69
• Pages of publication: 39269
• a: 8.4081 ± 0.0006 Å
• b: 13.0237 ± 0.0009 Å
• c: 17.9996 ± 0.0012 Å
• α: 90°
• β: 103.022 ± 0.002°
• γ: 90°
• Cell volume: 1920.4 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No