Information card for entry 1543837

Structure parameters

• Formula: C31 H11 F15 N2 O2
• Calculated formula: C31 H11 F15 N2 O2
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C(=O)c1cn(c(c1)C(c1c(c(c(c(c1F)F)F)F)F)c1cc(cn1C)C(=O)c1c(c(c(c(c1F)F)F)F)F)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: 10.44 ± 0.002 Å
• b: 21.459 ± 0.004 Å
• c: 13.031 ± 0.002 Å
• α: 90°
• β: 107.973 ± 0.003°
• γ: 90°
• Cell volume: 2776.9 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No