Information card for entry 7051833

Structure parameters

• Common name: [Na(12c4)2](cdm).H2O
• Chemical name: [Na(12c4)2](cdm).H2O
• Formula: C20 H38 N3 Na O11
• Calculated formula: C20 H38 N3 Na O11
• SMILES: C1C[O]2CC[O]3CC[O]4CC[O]1[Na]234156[O]2CC[O]1CC[O]5CC[O]6CC2.NC(=C(C#N)C#N)[O-].O.O
• Title of publication: Amide-water hydrogen-bond motifs in alkali-metal/crown ether complexes of carbamoyldicyanomethanide, C(CONH2)(CN)2−
• Authors of publication: Turner, David R.; Pek, Sze Nee; Batten, Stuart R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 719
• a: 16.7758 ± 0.0003 Å
• b: 14.132 ± 0.0003 Å
• c: 23.1203 ± 0.0004 Å
• α: 90°
• β: 103.193 ± 0.001°
• γ: 90°
• Cell volume: 5336.59 ± 0.18 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.1474
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No