Information card for entry 1564172

Structure parameters

• Formula: C6 H8 Mo N4 O5
• Calculated formula: C6 H8 Mo N4 O5
• SMILES: [Mo]12(=O)(OO1)(OO2)([n]1[nH]ccc1)[n]1[nH]ccc1
• Title of publication: Oxidation of sulfides in aqueous media catalyzed by pyrazole-oxidoperoxido-molybdenum(VI) complexes
• Authors of publication: Bruno, Sofia M.; Amarante, Tatiana R.; Almeida Paz, Filipe A.; Pillinger, Martyn; Valente, Anabela A.; Gonçalves, Isabel S.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 511
• Pages of publication: 119814
• a: 8.4202 ± 0.0006 Å
• b: 9.3491 ± 0.0006 Å
• c: 14.3933 ± 0.0009 Å
• α: 93.62 ± 0.002°
• β: 103.842 ± 0.002°
• γ: 98.215 ± 0.002°
• Cell volume: 1083.27 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No