Information card for entry 1568548

Structure parameters

• Formula: C26 H19 Cl N O2 P S
• Calculated formula: C26 H19 Cl N O2 P S
• SMILES: ClS(=O)(=O)N=P1(C(=C(c2ccccc12)c1ccccc1)c1ccccc1)c1ccccc1
• 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: 15.6906 ± 0.0003 Å
• b: 14.9491 ± 0.0003 Å
• c: 18.9271 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4439.55 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No