Information card for entry 4080604

Structure parameters

• Chemical name: [K(2,2,2-crypt)][As3C2Ph2]*0.5THF
• Formula: C34 H50 As3 K N2 O6.5
• Calculated formula: C34 H50 As3 K N2 O6.5
• SMILES: [As-]1C(=C([As]=[As]1)c1ccccc1)c1ccccc1.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.C1OCCC1
• Title of publication: Synthesis and Characterization of Free and Coordinated 1,2,3-Tripnictolide Anions
• Authors of publication: Turbervill, Robert S. P.; Jupp, Andrew R.; McCullough, Phillip S. B.; Ergöçmen, Doruk; Goicoechea, Jose M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2234
• a: 20.5579 ± 0.0001 Å
• b: 21.2058 ± 0.0001 Å
• c: 19.8422 ± 0.0002 Å
• α: 90°
• β: 115.888 ± 0.001°
• γ: 90°
• Cell volume: 7782.09 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0623
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No