Information card for entry 1543839

Structure parameters

• Common name: p-EtOcorrole
• Chemical name: 5,10,15-Tris(4-ethoxy-2,3,5,6-tetrafluorophenyl)-21,22-dimethylcorrole
• Formula: C45.2 H30.81 F12 N4 O3.2
• Calculated formula: C45.202 H30.808 F12 N4 O3.202
• SMILES: Fc1c(c(F)c(F)c(OCC)c1F)C1c2nc(cc2)=C(c2c(F)c(F)c(OCC)c(F)c2F)c2[nH]c(c3n(c(cc3)C(c3c(F)c(F)c(OCC)c(F)c3F)=c3n(C)c=1cc3)C)cc2.OC
• 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: 11.642 ± 0.0019 Å
• b: 30.056 ± 0.005 Å
• c: 11.989 ± 0.002 Å
• α: 90°
• β: 105.322 ± 0.003°
• γ: 90°
• Cell volume: 4046 ± 1.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.78203 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No