Information card for entry 1569296

Structure parameters

• Formula: C72 H81 F6 N6 O Sb
• Calculated formula: C72 H81 F6 N6 O Sb
• SMILES: [Sb](F)(F)(F)(F)(F)[F-].O(c1ccccc1)C.n12c3c4n5c6c2c(c(c1c1n2c3c3n7c(c8n9c3c4[n+]3c(c(c(c3c9c(c8CC)CC)CC)CC)=C(c5c(c6CC)CC)c3ccc(cc3)C(C)(C)C)c(c(c7c2c(c1CC)CC)CC)CC)CC)CC
• 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: 43.9853 ± 0.0006 Å
• b: 47.129 ± 0.0006 Å
• c: 13.0964 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 27148.6 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No