Information card for entry 7119856

Structure parameters

• Formula: C80 H62 Cl8 N6 S6
• Calculated formula: C80 H62 Cl8 N6 S6
• Title of publication: Thiophene-fused dithiaoctaphyrins: π-system switching between cross-conjugated and macrocyclic π-networks.
• Authors of publication: Higashino, Tomohiro; Kumagai, Atsushi; Imahori, Hiroshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 37
• Pages of publication: 5091 - 5094
• a: 11.472 ± 0.003 Å
• b: 16.667 ± 0.004 Å
• c: 20.525 ± 0.005 Å
• α: 95.2182 ± 0.0017°
• β: 98.218 ± 0.003°
• γ: 107.846 ± 0.004°
• Cell volume: 3659.3 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2747
• Weighted residual factors for all reflections included in the refinement: 0.3047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No