Information card for entry 7039660

Structure parameters

• Formula: C38 H50 Cu2 Mo N16 O9
• Calculated formula: C38 H50 Cu2 Mo N16 O9
• SMILES: [Mo](C#N)(C#N)(C#[N][Cu]123[n]4ccccc4C=[N]1CCC[N]2=Cc1cccc[n]31)(C#N)(C#[N][Cu]123[n]4ccccc4C=[N]1CCC[N]2=Cc1cccc[n]31)(C#N)(C#N)C#N.O.O.O.O.O.O.O.O.O
• Title of publication: Photoswitchable CuMo(IV) and CuMo(IV) cyanido-bridged molecules.
• Authors of publication: Korzeniak, Tomasz; Pinkowicz, Dawid; Nitek, Wojciech; Dańko, Tomasz; Pełka, Robert; Sieklucka, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 16585 - 16595
• a: 18.4995 ± 0.0003 Å
• b: 13.4598 ± 0.0001 Å
• c: 20.4476 ± 0.0003 Å
• α: 90°
• β: 113.588 ± 0.002°
• γ: 90°
• Cell volume: 4666.04 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No