Information card for entry 7031710

Structure parameters

• Formula: C18 H34 Mo8 N12 O33
• Calculated formula: C18 H34 Mo8 N12 O33
• SMILES: c1cc[nH][n]1[Mo]123(OO1)(=O)[O]1[Mo]456([O]3[Mo]3(O2)([O]25[Mo]5(O4)(O3)(=O)(OO5)[O]3[Mo]45([n]7ccc[nH]7)(OO4)(=O)O[Mo]47([O]5[Mo]523(=O)O[Mo]21([O]645)(O7)(=O)OO2)(=O)=O)(=O)=O)=O.c1cc[nH+][nH]1.c1cc[nH+][nH]1.O.O.c1cc[nH+][nH]1.c1cc[nH+][nH]1.O
• Title of publication: Experimental and theoretical insights into the oxodiperoxomolybdenum-catalysed sulphide oxidation using hydrogen peroxide in ionic liquids.
• Authors of publication: Carrasco, Carlos J.; Montilla, Francisco; Alvarez, Eleuterio; Mealli, Carlo; Manca, Gabriele; Galindo, Agustín
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 36
• Pages of publication: 13711 - 13730
• a: 20.18 ± 0.0014 Å
• b: 10.0629 ± 0.0007 Å
• c: 22.8645 ± 0.0016 Å
• α: 90°
• β: 105.041 ± 0.002°
• γ: 90°
• Cell volume: 4484 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No