Information card for entry 7051836

Structure parameters

• Common name: [K(15c5)2](cdm)(cdmH)
• Chemical name: [K(15c5)2](cdm)(cdmH)
• Formula: C28 H45 K N6 O12
• Calculated formula: C28 H45 K N6 O12
• SMILES: [K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1.[O-]C(=C(C#N)C#N)N.OC(N)=C(C#N)C#N
• 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: 10.4626 ± 0.0002 Å
• b: 11.7836 ± 0.0003 Å
• c: 14.8886 ± 0.0003 Å
• α: 106.085 ± 0.002°
• β: 90.672 ± 0.001°
• γ: 91.569 ± 0.001°
• Cell volume: 1762.69 ± 0.07 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 423 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No