Information card for entry 7031709

Structure parameters

• Formula: C40 H68 Mo8 N16 O26
• Calculated formula: C40 H68 Mo8 N16 O26
• SMILES: c1(cc([nH]n1)C)C.[nH]1[nH+]c(cc1C)C.[nH]1[nH+]c(cc1C)C.O=[Mo]12(=O)(O[Mo]34([O]1[Mo]156([O]2[Mo]27(O[Mo]89(O[Mo]%10([n]%11c(cc(C)[nH]%11)C)(=O)(=O)[O]8[Mo]8([O]31[Mo](O4)(=O)([O]8%10)(O6)=O)([O]529)(=O)O7)(=O)=O)(=O)=O)=O)(=O)=O)[n]1c(cc(C)[nH]1)C.c1(cc([nH]n1)C)C.[nH]1[nH+]c(cc1C)C.[nH]1[nH+]c(cc1C)C
• 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: 11.7737 ± 0.0005 Å
• b: 13.2676 ± 0.0006 Å
• c: 21.7757 ± 0.0011 Å
• α: 90°
• β: 102.197 ± 0.002°
• γ: 90°
• Cell volume: 3324.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No