Information card for entry 7205152

Structure parameters

• Formula: C42 H46 Cu Fe N2 O2 P3 S2
• Calculated formula: C42 H46 Cu Fe N2 O2 P3 S2
• Title of publication: Versatile structures and photophysical properties of poly- and mononuclear CuI complexes with N-thiophosphorylated thioureas RNHC(S)NHP(S)(OiPr)2 and phosphanes
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Bolte, Michael; Klein, Axel
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 568
• a: 10.4051 ± 0.0008 Å
• b: 12.919 ± 0.0012 Å
• c: 16.2445 ± 0.0015 Å
• α: 80.986 ± 0.007°
• β: 76.688 ± 0.007°
• γ: 79.581 ± 0.007°
• Cell volume: 2074.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.2523
• Weighted residual factors for all reflections included in the refinement: 0.2705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No