Information card for entry 7046655

Structure parameters

• Formula: C27 H18 N2 O4 S W
• Calculated formula: C27 H18 N2 O4 S W
• Title of publication: Substituent effects in pyridyl-functionalized pyrylium salts, pyridines and λ³,σ²-phosphinines: a fundamental and systematic study.
• Authors of publication: Loibl, Antonia; Oschmann, Wiebke; Vogler, Maria; Pidko, Evgeny A.; Weber, Manuela; Wiecko, Jelena; Müller, Christian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 28
• Pages of publication: 9355 - 9366
• a: 7.8635 ± 0.0006 Å
• b: 16.7687 ± 0.0009 Å
• c: 18.1335 ± 0.0012 Å
• α: 90°
• β: 98.182 ± 0.006°
• γ: 90°
• Cell volume: 2366.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No