Information card for entry 4022573

Structure parameters

• Formula: C25 H46 O6 Si2
• Calculated formula: C25 H46 O6 Si2
• SMILES: [Si](O[C@@H]([C@@H]1OC(O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C#CCO)(C)C)C#CCO)(C)(C)C(C)(C)C
• Title of publication: Tetrahydroxy 10-Membered Cyclic Enediynes
• Authors of publication: Michael Klein; Manfred Zabel; Günther Bernhardt; Burkhard König
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9379 - 9383
• a: 11.811 ± 0.003 Å
• b: 7.5016 ± 0.0009 Å
• c: 34.063 ± 0.006 Å
• α: 90°
• β: 94.85 ± 0.02°
• γ: 90°
• Cell volume: 3007.2 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.2697
• Weighted residual factors for all reflections included in the refinement: 0.3159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No