Information card for entry 4313921

Structure parameters

• Formula: C76 H140 N4 O16 Si8 Ti4
• Calculated formula: C76 H140 N4 O16 Si8 Ti4
• SMILES: C[Si](C)(C)N(c1c(cccc1C(C)C)C(C)C)[Si]12O[Ti]3(O[Si]4(N(c5c(cccc5C(C)C)C(C)C)[Si](C)(C)C)O[Ti]5(O[Si](O3)(N(c3c(cccc3C(C)C)C(C)C)[Si](C)(C)C)O[Ti](O[Si](N(c3c(cccc3C(C)C)C(C)C)[Si](C)(C)C)(O[Ti](O1)(O4)OC(C)(C)C)O5)(O2)OC(C)(C)C)OC(C)(C)C)OC(C)(C)C
• Title of publication: Reactivity Studies, Structural Characterization, and Thermolysis of Cubic Titanosiloxanes: Precursors to Titanosilicate Materials Which Catalyze Olefin Epoxidation
• Authors of publication: Ramaswamy Murugavel; Paul Davis; Vivekanand S. Shete
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4696 - 4706
• a: 31.606 Å
• b: 31.606 Å
• c: 31.606 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31572.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.1525
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No