Information card for entry 7027417

Structure parameters

• Formula: C12 H26 Cl Na O11
• Calculated formula: C12 H26 Cl Na O11
• SMILES: Cl(O[Na]1234([OH2])[O]5CC[O]1CC[O]2CC[O]3CCOCC[O]4CC5)(=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: 9.1846 ± 0.0003 Å
• b: 13.9712 ± 0.0005 Å
• c: 14.6305 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.38 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No