Information card for entry 7000857

Structure parameters

• Formula: C18 H20 Cl2 Mo N2 O4
• Calculated formula: C18 H20 Cl2 Mo N2 O4
• SMILES: O=[Mo]123([N](Cc4c(O1)ccc(c4)Cl)(C)CC[N]2(Cc1c(ccc(c1)Cl)O3)C)=O
• Title of publication: Electronic effects in oxo transfer reactions catalysed by salan molybdenum(VI) cis-dioxo complexes
• Authors of publication: Whiteoak, Christopher J.; Britovsek, George J. P.; Gibson, Vernon C.; White, Andrew J. P.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 13
• Pages of publication: 2337 - 2344
• a: 14.45109 ± 0.00012 Å
• b: 7.45243 ± 0.00006 Å
• c: 18.62581 ± 0.00017 Å
• α: 90°
• β: 98.5896 ± 0.0008°
• γ: 90°
• Cell volume: 1983.42 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No