Information card for entry 1564320

Structure parameters

• Formula: C36 H24 N2 O2 S
• Calculated formula: C36 H24 N2 O2 S
• SMILES: O=S(=O)(c1ccc(n2c3ccccc3c3ccccc23)cc1)c1ccc(n2c3ccccc3c3ccccc23)cc1
• Title of publication: Controlling ultralong room temperature phosphorescence in organic compounds with sulfur oxidation state.
• Authors of publication: Xu, Zhen; Climent, Clàudia; Brown, Christopher M.; Hean, Duane; Bardeen, Christopher J.; Casanova, David; Wolf, Michael O.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 188 - 195
• a: 28.655 ± 0.005 Å
• b: 5.5039 ± 0.0011 Å
• c: 20.506 ± 0.004 Å
• α: 90°
• β: 128.655 ± 0.005°
• γ: 90°
• Cell volume: 2525.6 ± 0.9 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No