Information card for entry 2211247

Structure parameters

• Formula: C48 H51 Cu I N5 P2 S
• Calculated formula: C48 H51 Cu I N5 P2 S
• SMILES: I[Cu]([S]=C(N\N=C1CCCC\1)NCC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: (1-Cyclopentano-4-ethyl-3-thiosemicarbazone)iodobis(triphenylphosphino)copper(I) acetonitrile disolvate
• Authors of publication: Venkatraman, Ramaiyer; Sitole, Lungile; Wilson, Montica R.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m2992 - m2994
• a: 9.9386 ± 0.001 Å
• b: 13.2986 ± 0.0015 Å
• c: 34.655 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4580.3 ± 0.9 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 7
• 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: 0.036
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes