Information card for entry 7025309

Structure parameters

• Formula: C38 H51 Mo N3 O4
• Calculated formula: C38 H51 Mo N3 O4
• SMILES: [Mo]123(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C[N]3(Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)Cc1[n]2c2ccccc2[nH]1)(=O)=O
• Title of publication: New dioxo-molybdenum(VI) and -tungsten(VI) complexes with N-capped tripodal N₂O₂ tetradentate ligands: synthesis, structures and catalytic activities towards olefin epoxidation.
• Authors of publication: Wong, Yee-Lok; Tong, Lok H.; Dilworth, Jonathan R.; Ng, Dennis K. P.; Lee, Hung Kay
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 19
• Pages of publication: 4602 - 4611
• a: 16.327 ± 0.003 Å
• b: 10.457 ± 0.002 Å
• c: 25.688 ± 0.005 Å
• α: 90°
• β: 114.18 ± 0.03°
• γ: 90°
• Cell volume: 4001 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.185
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No