Information card for entry 1570217

Structure parameters

• Formula: C4.09 H5.39 Br0.17 N0.26 O0.52 S0.17
• Calculated formula: C4.08696 H5.3913 Br0.173913 N0.26087 O0.521739 S0.173913
• Title of publication: Revisiting organic charge-transfer cocrystals for wide-range tunable, ambient phosphorescence.
• Authors of publication: Kongasseri, Anju Ajayan; Ansari, Shagufi Naz; Garain, Swadhin; Wagalgave, Sopan M.; George, Subi J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 12548 - 12553
• a: 5.2184 ± 0.0016 Å
• b: 22.132 ± 0.007 Å
• c: 22.185 ± 0.007 Å
• α: 77.088 ± 0.007°
• β: 84.165 ± 0.007°
• γ: 86.306 ± 0.007°
• Cell volume: 2482.2 ± 1.3 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3023
• Residual factor for significantly intense reflections: 0.1649
• Weighted residual factors for significantly intense reflections: 0.4848
• Weighted residual factors for all reflections included in the refinement: 0.5345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.481
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No