Information card for entry 2220900

Structure parameters

• Chemical name: (18-Crown-6)(pyrazolato-κ^2^<i>N</i>,<i>N</i>')potassium(I)
• Formula: C15 H27 K N2 O6
• Calculated formula: C15 H27 K N2 O6
• SMILES: [K]123567([O]8CC[O]1CC[O]2CC[O]3CC[O]5CC[O]6CC8)n1[n]7ccc1
• Title of publication: (18-Crown-6-κ^6^<i>O</i>)(pyrazolato-κ^2^<i>N</i>,<i>N</i>')-potassium(I)
• Authors of publication: Kunz, Kerstin; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m171
• a: 11.533 ± 0.0006 Å
• b: 8.2369 ± 0.0005 Å
• c: 20.7622 ± 0.001 Å
• α: 90°
• β: 101.612 ± 0.004°
• γ: 90°
• Cell volume: 1931.96 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0295
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes