Information card for entry 4030229

Structure parameters

• Formula: C28 H30 O12
• Calculated formula: C28 H30 O12
• SMILES: C1C[C@@H]2C(=C(C[C@@H]3C(=C([C@@H]4CC(=C([C@H]1C4=C23)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Computational and synthetic studies with tetravinylethylenes.
• Authors of publication: Lindeboom, Erik J.; Willis, Anthony C.; Paddon-Row, Michael N; Sherburn, Michael S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11496 - 11507
• a: 10.3961 ± 0.0002 Å
• b: 15.5192 ± 0.0005 Å
• c: 16.774 ± 0.0004 Å
• α: 90°
• β: 91.4837 ± 0.0016°
• γ: 90°
• Cell volume: 2705.4 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections: 0.1324
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No