Information card for entry 4308632

Structure parameters

• Common name: sodium 4-fluorophenoxide THF solvate
• Formula: C68 H88 F6 Na6 O14
• Calculated formula: C68 H88 F6 Na6 O14
• SMILES: c1(ccc(cc1)F)[O]12[Na]3([O]4(c5ccc(cc5)F)[Na]1([O]15(c6ccc(cc6)F)[Na]64([O]4CCCC4)[O]4(c7ccc(cc7)F)[Na]1([O]1(c7ccc(cc7)F)[Na]4([O]36(c3ccc(cc3)F)[Na]251[O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Rational Assembly of Primitive Cubic Networks Using Hexameric Stacks of Sodium Aryloxides as Nodes
• Authors of publication: Dugald J. MacDougall; Bruce C. Noll; Kenneth W. Henderson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1181 - 1183
• a: 11.9721 ± 0.0003 Å
• b: 13.3007 ± 0.0003 Å
• c: 13.9938 ± 0.0003 Å
• α: 65.713 ± 0.001°
• β: 67.411 ± 0.001°
• γ: 64.905 ± 0.001°
• Cell volume: 1779.06 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No