Information card for entry 7122912

Structure parameters

• Chemical name: 2,3,6,7,10,11-Hexahydroxy-4b,8b,12b,12d-tetramethyltribenzo-triquinacene tetrahydrofuran (1/1) methanol (0.5/0.15) solvate
• Formula: C30.15 H32.6 O7.15
• Calculated formula: C30.15 H32.6 O7.15
• Title of publication: Rigidification of a Macrocyclic Tris-Catecholate Scaffold Leads to Electronic Localisation of its Mixed Valent Redox Product
• Authors of publication: Greatorex, Sam; Vincent, Kevin B.; Baldansuren, Amgalanbaatar; McInnes, Eric J. L.; Patmore, Nathan John; Sproules, Stephen; Halcrow, Malcolm
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 11.1115 ± 0.0013 Å
• b: 11.3585 ± 0.0016 Å
• c: 12.7308 ± 0.0015 Å
• α: 67.602 ± 0.012°
• β: 67.891 ± 0.011°
• γ: 62.042 ± 0.013°
• Cell volume: 1273.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No