Information card for entry 1543835

Structure parameters

• Formula: C31 H11 F15 N2 O2
• Calculated formula: C31 H11 F15 N2 O2
• SMILES: O=C(c1c(F)c(F)c(F)c(F)c1F)c1n(c(cc1)C(c1c(F)c(F)c(F)c(F)c1F)c1n(c(cc1)C(=O)c1c(F)c(F)c(F)c(F)c1F)C)C
• Title of publication: Doubly N-Methylated Porphyrinoids.
• Authors of publication: Naito, Wakana; Yasuda, Nobuhiro; Morimoto, Tatsuki; Shigeta, Yasuteru; Takaya, Hikaru; Hisaki, Ichiro; Maeda, Hiromitsu
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 3006 - 3009
• a: 29.637 ± 0.007 Å
• b: 11.513 ± 0.002 Å
• c: 36.067 ± 0.007 Å
• α: 90°
• β: 116.512 ± 0.015°
• γ: 90°
• Cell volume: 11012 ± 4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2007
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No