Information card for entry 1520409

Structure parameters

• Formula: C11 H24 O2
• Calculated formula: C11 H24 O2
• SMILES: C(CO)(CO)(CCCC)CCCC
• Title of publication: 2,2-dibutyl-1,3-propanediol
• Authors of publication: Addy, D.; Callear, Samantha K.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 643
• a: 9.441 ± 0.0003 Å
• b: 10.7119 ± 0.0003 Å
• c: 13.1912 ± 0.0004 Å
• α: 73.838 ± 0.002°
• β: 86.183 ± 0.002°
• γ: 70.395 ± 0.002°
• Cell volume: 1206.51 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No