Information card for entry 4080603

Structure parameters

• Chemical name: [K(2,2,2-crypt)][As3C2Ph2]
• Formula: C32 H46 As3 K N2 O6
• Calculated formula: C32 H46 As3 K N2 O6
• SMILES: [As-]1C(=C([As]=[As]1)c1ccccc1)c1ccccc1.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9
• 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: 11.4018 ± 0.0001 Å
• b: 17.311 ± 0.0002 Å
• c: 18.7984 ± 0.0003 Å
• α: 90°
• β: 101.123 ± 0.001°
• γ: 90°
• Cell volume: 3640.67 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No