Information card for entry 7018330

Structure parameters

• Formula: C72 H96 Mo8 N8 O24
• Calculated formula: C72 H96 Mo8 N8 O24
• SMILES: c12cc(cc[n]1[Mo]1(O[Mo]3456(=O)O[Mo]7([n]8ccc(cc8c8cc(cc[n]78)C(C)(C)C)C(C)(C)C)(O[Mo]789%10([O]4[Mo]4%115(=O)(O[Mo]5([n]%12ccc(cc%12c%12cc(cc[n]5%12)C(C)(C)C)C(C)(C)C)(O[Mo]%10([O]34)(=O)(O1)([O]8%11)[O]69)(=O)=O)O[Mo]1([n]3ccc(cc3c3cc(cc[n]13)C(C)(C)C)C(C)(C)C)(=O)(=O)O7)=O)(=O)=O)(=O)([n]1ccc(cc21)C(C)(C)C)=O)C(C)(C)C
• Title of publication: Molybdenum(vi) catalysts obtained from η(3)-allyl dicarbonyl precursors: Synthesis, characterization and catalytic performance in cyclooctene epoxidation.
• Authors of publication: Gamelas, Carla A.; Gomes, Ana C.; Bruno, Sofia M.; Almeida Paz, Filipe A.; Valente, Anabela A.; Pillinger, Martyn; Romão, Carlos C; Gonçalves, Isabel S
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 3474 - 3484
• a: 20.309 ± 0.003 Å
• b: 20.309 ± 0.003 Å
• c: 33.411 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13781 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No