Information card for entry 1568550

Structure parameters

• Formula: C41 H32 N O2 P S
• Calculated formula: C41 H32 N O2 P S
• 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: 50.1288 ± 0.0008 Å
• b: 10.1911 ± 0.0002 Å
• c: 18.7459 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9576.7 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No