Information card for entry 4513552

Structure parameters

• Formula: C32 H48 O16 P4 Si
• Calculated formula: C32 H48 O16 P4 Si
• SMILES: C(C)O.O=P(O)(c1ccc(cc1)[Si](c1ccc(P(=O)(O)O)cc1)(c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1)O.C(C)O.C(C)O.C(C)O
• Title of publication: Tetrahedral Tetraphosphonic Acids. New Building Blocks in Supramolecular Chemistry
• Authors of publication: Schütrumpf, Alexandra; Kirpi, Erdoğan; Bulut, Aysun; Morel, Flavien L.; Ranocchiari, Marco; Lork, Enno; Zorlu, Yunus; Grabowsky, Simon; Yücesan, Gündoğ; Beckmann, Jens
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 4925
• a: 17.265 ± 0.002 Å
• b: 17.265 ± 0.002 Å
• c: 7.181 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2140.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No