Information card for entry 7156330

Structure parameters

• Formula: C50 H44 Cl12 O12
• Calculated formula: C50 H44 Cl12 O12
• Title of publication: An electron-transfer induced conformational transformation: from non-cofacial "sofa" to cofacial "boat" in cyclotetraveratrylene (CTTV) and formation of charge transfer complexes.
• Authors of publication: Wang, Denan; Ivanov, Maxim V.; Mirzaei, Saber; Lindeman, Sergey V.; Rathore, Rajendra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 5712 - 5717
• a: 9.0593 ± 0.0002 Å
• b: 12.1761 ± 0.0002 Å
• c: 12.5506 ± 0.0002 Å
• α: 74.493 ± 0.001°
• β: 89.579 ± 0.001°
• γ: 84.484 ± 0.001°
• Cell volume: 1327.6 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No