Information card for entry 2224229

Structure parameters

• Common name: Compound 2
• Chemical name: Benzene-1,3,5-triyl tris(2,2-dimethylpropanoate)
• Formula: C21 H30 O6
• Calculated formula: C21 H30 O6
• SMILES: c1(cc(cc(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• Title of publication: Benzene-1,3,5-triyl tris(2,2-dimethylpropanoate)
• Authors of publication: Haines, Alan H.; Hughes, David L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3280
• a: 9.4812 ± 0.0003 Å
• b: 10.6885 ± 0.0003 Å
• c: 11.4799 ± 0.0003 Å
• α: 91.138 ± 0.002°
• β: 97.649 ± 0.003°
• γ: 111.624 ± 0.003°
• Cell volume: 1068.87 ± 0.06 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 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: 0.0698
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes