Information card for entry 7019544

Structure parameters

• Formula: C26 H54 Cu2 N2 P2 S2
• Calculated formula: C26 H54 Cu2 N2 P2 S2
• SMILES: C1S[Cu]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[N]#CS[Cu]([N]#1)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C
• 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: 11.0989 ± 0.0003 Å
• b: 12.2641 ± 0.0004 Å
• c: 12.1268 ± 0.0004 Å
• α: 90°
• β: 96.516 ± 0.003°
• γ: 90°
• Cell volume: 1640.01 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No