Information card for entry 4080609

Structure parameters

• Chemical name: [K(2,2,2-crypt)][Mo(As3C2Ph2)(CO)3]
• Formula: C35 H46 As3 K Mo N2 O9
• Calculated formula: C35 H46 As3 K Mo N2 O9
• SMILES: [Mo]1234([As]5=[As]1[As]2[C]3(=[C]45c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)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: 10.9027 ± 0.0002 Å
• b: 37.5485 ± 0.0005 Å
• c: 20.3109 ± 0.0003 Å
• α: 90°
• β: 92.785 ± 0.001°
• γ: 90°
• Cell volume: 8305.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0293
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No