Information card for entry 2242331

Structure parameters

• Chemical name: Acetonyltriphenylphosphonium 2,3,5-triphenyltetrazolium tetrachloridocuprate(II)
• Formula: C40 H35 Cl4 Cu N4 O P
• Calculated formula: C40 H35 Cl4 Cu N4 O P
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].[P+](CC(=O)C)(c1ccccc1)(c1ccccc1)c1ccccc1.n1n([n+](nc1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Acetonyltriphenylphosphonium 2,3,5-triphenyltetrazolium tetrachloridocuprate(II)
• Authors of publication: Diop, Mouhamadou Birame; Diop, Libasse; Oliver, Allen G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 69 - 71
• a: 10.6868 ± 0.0012 Å
• b: 26.421 ± 0.003 Å
• c: 13.5628 ± 0.0015 Å
• α: 90°
• β: 90.709 ± 0.001°
• γ: 90°
• Cell volume: 3829.2 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes