Information card for entry 1568547

Structure parameters

• Formula: C18 H13 Cl N O2 P S
• Calculated formula: C18 H13 Cl 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: 9.2183 ± 0.0001 Å
• b: 34.7939 ± 0.0004 Å
• c: 10.2564 ± 0.0001 Å
• α: 90°
• β: 91.784 ± 0.001°
• γ: 90°
• Cell volume: 3288.05 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No