Information card for entry 7060730

Structure parameters

• Formula: C24.75 H23.5 Cl1.5 N2 O4 S9
• Calculated formula: C24.75 H23.5 Cl1.5 N2 O4 S9
• Title of publication: Donor/acceptor substituted dithiafulvenes and tetrathiafulvalene vinylogues: electronic absorption, crystallographic, and computational analyses
• Authors of publication: Afzali, Azadeh; Abdollahi, Maryam F.; Zhang, Baiyu; Zhao, Yuming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 11918 - 11926
• a: 8.54193 ± 0.00013 Å
• b: 14.0748 ± 0.0003 Å
• c: 27.4895 ± 0.0005 Å
• α: 90°
• β: 97.1341 ± 0.0016°
• γ: 90°
• Cell volume: 3279.37 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No