Information card for entry 7051834

Structure parameters

• Common name: [K(12c4)2]cdm.H2O
• Chemical name: bis(12-crown-4)potassium carbamoyldicyanomethanide hydrate
• Formula: C20 H36 K N3 O10
• Calculated formula: C20 H36 K N3 O10
• SMILES: [K]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1.[O-]C(N)=C(C#N)C#N.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: 9.138 ± 0.003 Å
• b: 11.009 ± 0.003 Å
• c: 25.629 ± 0.007 Å
• α: 90°
• β: 96.335 ± 0.012°
• γ: 90°
• Cell volume: 2562.5 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.1261
• Weighted residual factors for significantly intense reflections: 0.3244
• Weighted residual factors for all reflections included in the refinement: 0.3257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No