Information card for entry 7017095

Structure parameters

• Formula: Cu H10 O9 S
• Calculated formula: Cu H10 O9 S
• SMILES: [Cu]([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)O[Cu]([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)[O-].O.O
• Title of publication: A Sandmeyer type reaction for bromination of 2-mercapto-1-methyl-imidazoline (N(2)C(4)H(6)S) into 2-bromo-1-methyl-imidazole (N(2)C(4)H(5)Br) in presence of copper(i) bromide.
• Authors of publication: Lobana, Tarlok S.; Sultana, Razia; Butcher, Ray J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 43
• Pages of publication: 11382 - 11384
• a: 5.9616 ± 0.0006 Å
• b: 6.098 ± 0.003 Å
• c: 10.6776 ± 0.0019 Å
• α: 77.27 ± 0.03°
• β: 82.344 ± 0.011°
• γ: 72.52 ± 0.02°
• Cell volume: 360.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No