Information card for entry 4347032

Structure parameters

• Formula: C81 H74 B Cl6 Cu3 F4 I2 Mo2 O4 P8
• Calculated formula: C81 H74 B Cl6 Cu3 F4 I2 Mo2 O4 P8
• SMILES: [I]1[Cu]23([Cu]451[I][Cu]([P]16[Mo]789%10([P]6[Mo]6%11%12%131([cH]1[cH]%13[cH]%12[cH]%11[cH]61)(C#[O])C#[O])([cH]1[cH]7[cH]8[cH]9[cH]%101)(C#[O])C#[O])([P](C[P@@]4(C[P]2(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[P@]5(C[P]3(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Cl]CCl.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Self-Assembly of Reactive Linear Cu3 Building Blocks for Supramolecular Coordination Chemistry and Their Reactivity toward E(n) Ligand Complexes.
• Authors of publication: Fleischmann, Martin; Dütsch, Luis; Elsayed Moussa, Mehdi; Balázs, Gábor; Kremer, Werner; Lescop, Christophe; Scheer, Manfred
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 2840 - 2854
• a: 14.9976 ± 0.0002 Å
• b: 19.9846 ± 0.0003 Å
• c: 29.7143 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8906 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 10
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No