Information card for entry 1568551

Structure parameters

• Formula: C25 H22 N O2 P S
• Calculated formula: C25 H22 N O2 P S
• SMILES: S(=O)(=O)(N=P(c1ccccc1)(c1ccccc1)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: 8.8731 ± 0.0003 Å
• b: 10.5634 ± 0.0003 Å
• c: 12.9478 ± 0.0004 Å
• α: 106.562 ± 0.002°
• β: 99.86 ± 0.002°
• γ: 107.702 ± 0.003°
• Cell volume: 1063.05 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0466
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No