Information card for entry 1520406

Structure parameters

• Formula: C7 H16 O2
• Calculated formula: C7 H16 O2
• SMILES: C(CO)(CO)(CC)CC
• Title of publication: 2,2-diethyl-1,3-propanediol
• Authors of publication: Gillott, D.; Callear, Samantha K.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 642
• a: 12.1273 ± 0.0003 Å
• b: 11.4724 ± 0.0004 Å
• c: 11.5592 ± 0.0004 Å
• α: 90°
• β: 90.735 ± 0.002°
• γ: 90°
• Cell volume: 1608.09 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No