Information card for entry 4067425

Structure parameters

• Formula: C82 H116 Cl20 Mo8 N8 O24
• Calculated formula: C82 H116 Cl20 Mo8 N8 O24
• SMILES: O1[Mo]234([O]5[Mo]67([O]8[Mo]9(O[Mo]%10([n]%11ccc(C(C)(C)C)cc%11c%11cc(cc[n]%10%11)C(C)(C)C)(O6)(=O)=O)(=O)(O[Mo]6([n]%10ccc(C(C)(C)C)cc%10c%10cc(cc[n]6%10)C(C)(C)C)(=O)(=O)O[Mo]58([O]39)(=O)O[Mo]31([n]1ccc(C(C)(C)C)cc1c1cc(cc[n]31)C(C)(C)C)(=O)=O)[O]47)(O[Mo]1([n]3ccc(C(C)(C)C)cc3c3cc(cc[n]13)C(C)(C)C)(O2)(=O)=O)=O)=O.C(Cl)Cl.C(Cl)Cl.ClCCl.ClCCl.ClCCl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Investigation of Molybdenum Tetracarbonyl Complexes As Precursors to MoVICatalysts for the Epoxidation of Olefins
• Authors of publication: Amarante, Tatiana R.; Neves, Patrícia; Coelho, Ana C.; Gago, Sandra; Valente, Anabela A.; Almeida Paz, Filipe A.; Pillinger, Martyn; Gonçalves, Isabel S.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 4
• Pages of publication: 883
• a: 27.5771 ± 0.0006 Å
• b: 27.5771 ± 0.0006 Å
• c: 31.4506 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23918.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1724
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No