Information card for entry 7041305

Structure parameters

• Formula: C16 H32 Ca F6 O12 S2 Si2
• Calculated formula: C16 H32 Ca F6 O12 S2 Si2
• SMILES: [Ca]1234(OS(=O)(=O)C(F)(F)F)([O]5[Si]([Si]([O]1CC[O]2CCOCC[O]3CC[O]4CC5)(C)C)(C)C)OS(=O)(=O)C(F)(F)F
• Title of publication: A structural study of alkaline earth metal complexes with hybrid disila-crown ethers
• Authors of publication: Dankert, Fabian; Reuter, Kirsten; Donsbach, Carsten; von Hänisch, Carsten
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.946 ± 0.0018 Å
• b: 34.272 ± 0.007 Å
• c: 9.6976 ± 0.0019 Å
• α: 90°
• β: 103.04 ± 0.03°
• γ: 90°
• Cell volume: 2896.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0488
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No