Information card for entry 7115904

Structure parameters

• Chemical name: Tricyano-tris-p-trifluoromethylphenylsubporphyrazine
• Formula: C86 H40 B2 Cl2 F18 N18
• Calculated formula: C86 H40 B2 Cl2 F18 N18
• Title of publication: Sizeable red-shift of absorption and fluorescence of subporphyrazine induced by peripheral push and pull substitution
• Authors of publication: Xu Liang; Soji Shimizu; Nagao Kobayashi
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13781
• a: 7.441 ± 0.002 Å
• b: 17.725 ± 0.005 Å
• c: 30.886 ± 0.009 Å
• α: 104.188 ± 0.004°
• β: 91.911 ± 0.004°
• γ: 91.436 ± 0.004°
• Cell volume: 3944.8 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No