Information card for entry 2108414

Structure parameters

• Formula: C52 H44 P2 S2
• Calculated formula: C52 H44 P2 S2
• SMILES: S=P(c1c2c(c(P(=S)(c3ccccc3)c3ccccc3)c3c1cccc3)cccc2)(c1ccccc1)c1ccccc1.Cc1ccccc1.Cc1ccccc1
• 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: 10.7687 ± 0.0003 Å
• b: 14.7934 ± 0.0004 Å
• c: 13.4133 ± 0.0003 Å
• α: 90°
• β: 103.813 ± 0.001°
• γ: 90°
• Cell volume: 2075.02 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.067
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.385
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes