Information card for entry 7059183

Structure parameters

• Formula: C35 H28 N2 O2 S
• Calculated formula: C35 H28 N2 O2 S
• Title of publication: Nitration of benzothioxanthene: towards a new class of dyes with versatile photophysical properties
• Authors of publication: Andrés Castán, José María; Abad Galán, Laura; Li, Shi; Dalinot, Clément; Simón Marqués, Pablo; Allain, Magali; Risko, Chad; Monnereau, Cyrille; Maury, Olivier; Blanchard, Philippe; Cabanetos, Clément
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 900 - 905
• a: 17.9272 ± 0.0005 Å
• b: 13.9769 ± 0.0004 Å
• c: 43.7984 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10974.4 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0945
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No