Information card for entry 7227263

Structure parameters

• Formula: C128 H104 O28 Si8
• Calculated formula: C128 H104 O28 Si8
• SMILES: C(=C\c1ccc(cc1)C(=O)OCc1ccccc1)/[Si]12O[Si]3(O[Si]4(O[Si]5(O[Si](O[Si](O1)(O[Si](O3)(/C=C/c1ccc(cc1)C(=O)OCc1ccccc1)O5)/C=C/c1ccc(cc1)C(=O)OCc1ccccc1)(O[Si](O4)(/C=C/c1ccc(cc1)C(=O)OCc1ccccc1)O2)/C=C/c1ccc(cc1)C(=O)OCc1ccccc1)/C=C/c1ccc(cc1)C(=O)OCc1ccccc1)/C=C/c1ccc(cc1)C(=O)OCc1ccccc1)/C=C/c1ccc(cc1)C(=O)OCc1ccccc1
• Title of publication: Hydrogen bond-directed assembly of silsesquioxanes cubes: synthesis of carboxylic acid POSS derivatives and the solid state structure of octa[2-(p-carboxyphenyl)ethyl] silsesquioxane
• Authors of publication: Voisin, Doria; Flot, David; Van der Lee, Arie; Dautel, Olivier J.; Moreau, Joel J. E.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 492
• a: 13.7763 ± 0.0012 Å
• b: 16.0926 ± 0.0012 Å
• c: 17.8036 ± 0.001 Å
• α: 82.048 ± 0.005°
• β: 72.999 ± 0.006°
• γ: 68.508 ± 0.008°
• Cell volume: 3509.9 ± 0.5 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1262
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections: 0.1518
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1368
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No