Information card for entry 2108406

Structure parameters

• Formula: C26 H19 P S
• Calculated formula: C26 H19 P S
• Title of publication: Comparison of different strategies for modelling hydrogen atoms in charge density analyses
• Authors of publication: Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 10.227 ± 0.002 Å
• b: 12.324 ± 0.003 Å
• c: 17.353 ± 0.004 Å
• α: 101.55 ± 0.03°
• β: 91.23 ± 0.03°
• γ: 112.04 ± 0.03°
• Cell volume: 1975 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.63
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes