Information card for entry 7104914

Structure parameters

• Common name: IPrCu2SBnBF4
• Formula: C61 H79 B Cu2 F4 N4 S
• Calculated formula: C61 H79 B Cu2 F4 N4 S
• SMILES: [Cu]([S]([Cu]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)Cc1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Reversible RS-NO bond cleavage and formation at copper(I) thiolates.
• Authors of publication: Melzer, Marie M; Li, Ercheng; Warren, Timothy H
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 39
• Pages of publication: 5847 - 5849
• a: 32.857 ± 0.003 Å
• b: 12.3716 ± 0.0012 Å
• c: 31.68 ± 0.003 Å
• α: 90°
• β: 95.419 ± 0.001°
• γ: 90°
• Cell volume: 12820 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1467
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No