Information card for entry 2241050

Structure parameters

• Chemical name: (μ-<i>N</i>-Allylthiourea-κ^2^<i>S</i>:<i>S</i>)bis[μ-bis(diphenylphosphanyl)methane-κ^2^<i>P</i>:<i>P</i>']bis[bromidocopper(I)] acetonitrile disolvate
• Formula: C58 H58 Br2 Cu2 N4 P4 S
• Calculated formula: C58 H58 Br2 Cu2 N4 P4 S
• SMILES: [Cu]12(Br)[S]([Cu](Br)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)=C(N)NCC=C.CC#N.N#CC
• Title of publication: Crystal structure of (μ-<i>N</i>-allylthiourea-κ^2^<i>S</i>:<i>S</i>)bis[μ-bis(diphenylphosphanyl)methane-κ^2^<i>P</i>:<i>P</i>']bis[bromidocopper(I)] acetonitrile disolvate
• Authors of publication: Hemman, Mareeya; Pakawatchai, Chaveng; Boonmak, Jaursup; Youngme, Sujittra; Saithong, Saowanit
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1081 - 1084
• a: 13.7569 ± 0.0007 Å
• b: 24.273 ± 0.0011 Å
• c: 17.8527 ± 0.0008 Å
• α: 90°
• β: 111.317 ± 0.002°
• γ: 90°
• Cell volume: 5553.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes