Information card for entry 7052516

Structure parameters

• Formula: C60 H64 Al2 Cl2 O7 Si4
• Calculated formula: C64 Al2 Cl2 O10 Si4
• SMILES: c1(ccccc1)[Si]1(c2ccccc2)O[Al]([O]2CCCC2)(O[Si](O[Si](c2ccccc2)(c2ccccc2)O[Al]([O]2CCCC2)(O[Si](O1)(c1ccccc1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1)Cl.O1CCCC1.C1OCCC1
• Title of publication: A convenient route to anionic and cyclic aluminosiloxanes: crystal structures of [PyH][Al{OSiPh2(OSiPh2)2O}2] and the first twelve-membered organic aluminosilicate Al2Si4O6 ring
• Authors of publication: Gun'ko, Yurii K.; Reilly, Roisin; Kessler, Vadim G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 528
• a: 14.275 ± 0.004 Å
• b: 16.322 ± 0.004 Å
• c: 16.56 ± 0.004 Å
• α: 90°
• β: 113.911 ± 0.006°
• γ: 90°
• Cell volume: 3527.3 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1696
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No