Information card for entry 1543168

Structure parameters

• Chemical name: Trimethyl 3,3',3''-(benzene-1,3,5-triyl)tripropynoate
• Formula: C18 H12 O6
• Calculated formula: C18 H12 O6
• SMILES: O(C)C(=O)C#Cc1cc(C#CC(=O)OC)cc(C#CC(=O)OC)c1
• Title of publication: Trimethyl 3,3',3''-(benzene-1,3,5-triyl)tripropynoate
• Authors of publication: Katzsch, Felix; Gruber, Tobias; Weber, Edwin
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160629
• a: 8.5765 ± 0.0002 Å
• b: 9.8469 ± 0.0002 Å
• c: 10.2677 ± 0.0002 Å
• α: 78.903 ± 0.001°
• β: 79.552 ± 0.001°
• γ: 68.655 ± 0.001°
• Cell volume: 786.65 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes