Information card for entry 7109806

Structure parameters

• Common name: Benzo-TTF-Hexaphyrin
• Formula: C122.5 H46.7 Cl5.1 F30 N6 O1.7 S24
• Calculated formula: C114 H28 F30 N6 S24
• Title of publication: Tetrathiafulvalene-annulated [28]hexaphyrin(1.1.1.1.1.1): a multi-electron donor system subject to conformational control
• Authors of publication: Atanu Jana; Masatoshi Ishida; Kevin Cho; Sudip Kumar Ghosh; Kyuju Kwak; Kei Ohkubo; Young Mo Sung; Christina M. Davis; Vincent M. Lynch; Dongil Lee; Shunichi Fukuzumi; Dongho Kim; Jonathan L. Sessle
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8937
• a: 20.732 ± 0.002 Å
• b: 24.908 ± 0.002 Å
• c: 28.82 ± 0.003 Å
• α: 90°
• β: 104.276 ± 0.003°
• γ: 90°
• Cell volume: 14423 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1224
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No