Information card for entry 1519643

Structure parameters

• Chemical name: [K(18-crown-6)][PC2O2(NDipp)2]
• Formula: C38 H58 K N2 O8 P
• Calculated formula: C38 H58 K N2 O8 P
• SMILES: [P-]1N(c2c(C(C)C)cccc2C(C)C)C(N(C1=O)c1c(cccc1C(C)C)C(C)C)=[O][K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Cyclo-oligomerization of isocyanates with Na(PH2) or Na(OCP) as “P−” anion sources
• Authors of publication: Heift, Dominikus; Benkő, Zoltán; Grützmacher, Hansjörg; Jupp, Andrew R.; Goicoechea, Jose M.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4017
• a: 10.7457 ± 0.0002 Å
• b: 17.6496 ± 0.0003 Å
• c: 21.5074 ± 0.0003 Å
• α: 90°
• β: 99.87 ± 0.001°
• γ: 90°
• Cell volume: 4018.66 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0663
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No