Information card for entry 7036418

Structure parameters

• Common name: 5
• Formula: C13 H11 Cu N3 O4 S
• Calculated formula: C13 H11 Cu N3 O4 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: 8.1003 ± 0.0007 Å
• b: 8.6911 ± 0.0007 Å
• c: 20.2616 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1426.4 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No