Information card for entry 7006605

Structure parameters

• Common name: Mixed cage-shaped aggregate of four units disodium oxidodiphenylmethanide and four units of sodium di-phenylmethanolate containing one unit sodium hydroxide in its interior, solvated by four molecules of MTBE. There is one additional molecule of mtbe per one cage in the crystal lattice.
• Formula: C129 H145 Na13 O14
• Calculated formula: C129 H145 Na13 O14
• SMILES: [Na]123[O]4([Na]56[O]7([Na]89[O]%10([Na]%11%12[O]1([Na]1[O]%13%11([Na]%10[O]%108([Na]7[O]75([Na]4[O]21([Na]%13%107[OH]369%12)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)([Na][O](C)C(C)(C)C)[C](c1ccccc1)c1ccccc1)([Na][O](C)C(C)(C)C)[C](c1ccccc1)c1ccccc1)([Na][O](C)C(C)(C)C)=C(c1ccccc1)c1ccccc1)([Na][O](C)C(C)(C)C)=C(c1ccccc1)c1ccccc1.O(C)C(C)(C)C
• Title of publication: Sodium compounds of the benzophenone dianion (diphenyloxidomethanide).
• Authors of publication: Geier, Jens; Rüegger, Heinz; Grützmacher, Hansjörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 1
• Pages of publication: 129 - 136
• a: 16.3829 ± 0.0009 Å
• b: 26.8131 ± 0.0015 Å
• c: 30.0652 ± 0.0017 Å
• α: 67.108 ± 0.001°
• β: 89.543 ± 0.001°
• γ: 78.144 ± 0.001°
• Cell volume: 11869.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1587
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No