Information card for entry 4507660

Structure parameters

• Chemical name: dipivaloyl-3-cyclopentylpropanoylmethane
• Formula: C19 H32 O3
• Calculated formula: C19 H32 O3
• SMILES: C(=O)(C(C(=O)C(C)(C)C)C(=O)C(C)(C)C)CCC1CCCC1
• Title of publication: Structural and Thermodynamic Insight into Solid State Phase Transition Mechanism of a 1,3,3′-Triketone
• Authors of publication: Stilinović, Vladimir; Kaitner, Branko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1703
• a: 5.6643 ± 0.0008 Å
• b: 11.432 ± 0.0018 Å
• c: 14.604 ± 0.002 Å
• α: 85.208 ± 0.013°
• β: 79.191 ± 0.013°
• γ: 87.602 ± 0.012°
• Cell volume: 925.3 ± 0.2 ų
• Cell temperature: 245 ± 0.2 K
• Ambient diffraction temperature: 245 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No