Information card for entry 7027421

Structure parameters

• Formula: C12 H28 I3 Na O8
• Calculated formula: C12 H28 I3 Na O8
• SMILES: [I-](I)I.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CCO1[Na]23456([OH2])[OH2]
• 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: 20.6803 ± 0.0008 Å
• b: 11.048 ± 0.0005 Å
• c: 10.8675 ± 0.0003 Å
• α: 90°
• β: 109.989 ± 0.002°
• γ: 90°
• Cell volume: 2333.38 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No