Information card for entry 4033275

Structure parameters

• Formula: C21 H23 N O S2
• Calculated formula: C21 N O S2
• Title of publication: [2.2]Paracyclophane derivatives containing tetrathiafulvalene moieties
• Authors of publication: Laura G Sarbu; Lucian G Bahrin; Peter G Jones; Lucian M Birsa; Henning Hopf
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 1917 - 1921
• a: 11.8026 ± 0.0007 Å
• b: 8.2761 ± 0.0004 Å
• c: 37.697 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3682.2 ± 0.4 ų
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No