Information card for entry 7019541

Structure parameters

• Formula: C54 H52 Cu2 N4 P2 S2
• Calculated formula: C54 H52 Cu2 N4 P2 S2
• SMILES: C1#[N][Cu]([P](c2c(cccc2)C)(c2c(cccc2)C)c2c(cccc2)C)(SC#[N][Cu]([P](c2c(cccc2)C)(c2c(cccc2)C)c2c(cccc2)C)(S1)[n]1ccccc1)[n]1ccccc1
• Title of publication: Mechanochemical and solution synthesis, X-ray structure and IR and (31)P solid state NMR spectroscopic studies of copper(i) thiocyanate adducts with bulky monodentate tertiary phosphine ligands.
• Authors of publication: Bowmaker, Graham A.; Hanna, John V.; Hart, Robert D.; Healy, Peter C.; King, Scott P.; Marchetti, Fabio; Pettinari, Claudio; Skelton, Brian W.; Tabacaru, Aurel; White, Allan H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 25
• Pages of publication: 7513 - 7525
• a: 16.107 ± 0.005 Å
• b: 9.505 ± 0.005 Å
• c: 16.249 ± 0.005 Å
• α: 90°
• β: 104.168 ± 0.005°
• γ: 90°
• Cell volume: 2412 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No