Information card for entry 7027419

Structure parameters

• Formula: C12 H27 Na O11 Re
• Calculated formula: C12 H24 Na O11 Re
• SMILES: [Re](O[Na]12345([OH2])[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)(=O)(=O)=O
• Title of publication: Stabilisation of sodium complexes of 18-crown-6 by intramolecular hydrogen bonding †
• Authors of publication: Steed, Jonathan W.; Junk, Peter C.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 13
• Pages of publication: 2141
• a: 7.9787 ± 0.0012 Å
• b: 14.377 ± 0.0006 Å
• c: 16.9546 ± 0.0008 Å
• α: 90°
• β: 98.254 ± 0.002°
• γ: 90°
• Cell volume: 1924.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No