Information card for entry 4330117

Structure parameters

• Common name: [Me2NN]CuSCPh3
• Formula: C40 H40 Cu N2 S
• Calculated formula: C40 H40 Cu N2 S
• SMILES: [Cu]1(N(C(=CC(=[N]1c1c(cccc1C)C)C)C)c1c(C)cccc1C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A Copper(II) Thiolate from Reductive Cleavage of an S-Nitrosothiol
• Authors of publication: Marie M. Melzer; Susanne Mossin; Allan Jay P. Cardenas; Kamille D. Williams; Shiyu Zhang; Karsten Meyer; Timothy H. Warren
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8658 - 8660
• a: 8.4626 ± 0.001 Å
• b: 19.083 ± 0.002 Å
• c: 10.7638 ± 0.0013 Å
• α: 90°
• β: 107.14 ± 0.001°
• γ: 90°
• Cell volume: 1661.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No