Information card for entry 1546115

Structure parameters

• Formula: C20 H23 P S
• Calculated formula: C20 H23 P S
• SMILES: P(=S)(c1c2ccccc2cc2ccccc12)(C(C)C)C(C)C
• Title of publication: Validation of experimental charge-density refinement strategies: when do we overfit?
• Authors of publication: Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• a: 10.9323 ± 0.0007 Å
• b: 14.5698 ± 0.001 Å
• c: 21.091 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3359.4 ± 0.4 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No