Information card for entry 1569297

Structure parameters

• Formula: C72 H80 Cl6 F6 N7 O Sb
• Calculated formula: C72.001 H80.001 Cl6.003 F6 N7 O Sb
• Title of publication: Substituent effects on paratropicity and diatropicity in π-extended hexapyrrolohexaazacoronene
• Authors of publication: Takase, Masayoshi; Takata, Toranosuke; Oki, Kosuke; Mori, Shigeki; Uno, Hidemitsu
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 7036 - 7043
• a: 15.9748 ± 0.0007 Å
• b: 12.9194 ± 0.0004 Å
• c: 34.5124 ± 0.001 Å
• α: 90°
• β: 101.007 ± 0.004°
• γ: 90°
• Cell volume: 6991.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.2501
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.2699
• Weighted residual factors for all reflections included in the refinement: 0.3281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No