Information card for entry 4072179

Structure parameters

• Formula: C33 H46 F12 Mo N2 O2
• Calculated formula: C33 H46 F12 Mo N2 O2
• SMILES: [Mo]1(=Nc2c(CCC(C=1)(C)C)cc(cc2C(C)C)C(C)C)([N]12CCC(CC1)CC2)(OC(C)(C(F)(F)F)C(F)(F)F)OC(C)(C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis, Properties, and Structure of Tethered Molybdenum Alkylidenes
• Authors of publication: Lokare, Kapil S.; Staples, Richard J.; Odom, Aaron L.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 5130
• a: 17.949 ± 0.002 Å
• b: 10.2839 ± 0.0012 Å
• c: 20.216 ± 0.002 Å
• α: 90°
• β: 102.473 ± 0.003°
• γ: 90°
• Cell volume: 3643.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0995
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No