Information card for entry 7017698

Structure parameters

• Formula: C72 H92 F N O20 Si8
• Calculated formula: C72 H92 F N O20 Si8
• SMILES: c1(ccc(cc1)OC)[Si]12O[Si]3(c4ccc(cc4)OC)O[Si]4(c5ccc(cc5)OC)O[Si](c5ccc(cc5)OC)(O1)O[Si]1(c5ccc(cc5)OC)O[Si](c5ccc(cc5)OC)(O[Si](c5ccc(cc5)OC)(O[Si](c5ccc(cc5)OC)(O1)O4)O3)O2.C(CCC)[N+](CCCC)(CCCC)CCCC.[F-]
• Title of publication: Further studies of fluoride ion entrapment in octasilsesquioxane cages; X-ray crystal structure studies and factors that affect their formation.
• Authors of publication: Taylor, Peter G.; Bassindale, Alan R.; El Aziz, Youssef; Pourny, Manuel; Stevenson, Richard; Hursthouse, Michael B.; Coles, Simon J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2048 - 2059
• a: 12.6188 ± 0.0005 Å
• b: 12.8071 ± 0.0005 Å
• c: 46.5571 ± 0.0019 Å
• α: 90°
• β: 92.258 ± 0.001°
• γ: 90°
• Cell volume: 7518.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1206
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No