Information card for entry 7156331

Structure parameters

• Formula: C49.55 H48.64 Cl11.68 N2 O10
• Calculated formula: C49.548 H48.644 Cl11.678 N2 O10
• 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: 10.0667 ± 0.0004 Å
• b: 16.1954 ± 0.0007 Å
• c: 19.0021 ± 0.0008 Å
• α: 111.109 ± 0.004°
• β: 94.141 ± 0.004°
• γ: 100.255 ± 0.004°
• Cell volume: 2812.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0995
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.184
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No