Information card for entry 7111301

Structure parameters

• Common name: mixed aggregate of 10 molecules sodium tert.butanolate with 1 molecule sodium hydroxide
• Formula: C40 H91 Na11 O11
• Calculated formula: C40 H91 Na11 O11
• SMILES: [Na]123[OH]456789[Na]%10%11[O]1([Na]17[O]7%12([Na]%136[O]2([Na]25[O]5([Na]4([O]%10([Na]48[O]1([Na]%12[O]1([Na]7[O]6%13([Na]95[O]4([Na]16)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]3%112C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and structure of [Na11(OtBu)10(OH)]: 1H NMR shift of a hydroxide ion encapsulated in a 21-vertex alcoholate cageElectronic supplementary information (ESI) available:1H-MAS solid state spectrum of 1, plot of tBu proton intensities versus the square of the field gradient, and powder diffractograms of 1. See http://www.rsc.org/suppdata/cc/b3/b308105b/
• Authors of publication: Geier, Jens; Gr�tzmacher, Hansj�rg
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 2942
• a: 26.8513 ± 0.0019 Å
• b: 19.7761 ± 0.0019 Å
• c: 22.619 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12011 ± 1.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No