Information card for entry 7036421

Structure parameters

• Common name: 4
• Formula: C15 H14 Cl Cu N3 O6 S
• Calculated formula: C15 H14 Cl Cu N3 O6 S
• Title of publication: Copper coordinated ligand thioether-S and NO2(-) oxidation: relevance to the CuM site of hydroxylases.
• Authors of publication: Maji, Ram Chandra; Bhandari, Anirban; Singh, Ravindra; Roy, Suprakash; Chatterjee, Sudip K.; Bowles, Faye L.; Ghiassi, Kamran B.; Maji, Milan; Olmstead, Marilyn M.; Patra, Apurba K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17587 - 17599
• a: 8.8284 ± 0.0012 Å
• b: 8.0746 ± 0.0011 Å
• c: 12.3897 ± 0.0016 Å
• α: 90°
• β: 99.54 ± 0.002°
• γ: 90°
• Cell volume: 871 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No