Information card for entry 1568549

Structure parameters

• Formula: C25 H20 N O2 P S
• Calculated formula: C25 H20 N O2 P S
• SMILES: S(=O)(=O)(N=P1(c2ccccc2c2ccccc12)c1ccccc1)c1ccc(cc1)C
• Title of publication: Facile modification of phosphole-based aggregation-induced emission luminogens with sulfonyl isocyanates
• Authors of publication: König, Nils; Godínez-Loyola, Yokari; Yang, Fangshun; Laube, Christian; Laue, Michael; Lönnecke, Peter; Strassert, Cristian A.; Hey-Hawkins, Evamarie
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2267 - 2274
• a: 17.9194 ± 0.0003 Å
• b: 12.2042 ± 0.0001 Å
• c: 18.6576 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4080.27 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No