Information card for entry 4072180

Structure parameters

• Formula: C37 H56 F12 Mo N2 O3
• Calculated formula: C37 H56 F12 Mo N2 O3
• SMILES: [Mo](=Nc1c(cc(cc1C(C)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)=CC(C)(C)C.O1CCCC1
• 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: 10.55 ± 0.003 Å
• b: 13.514 ± 0.003 Å
• c: 15.842 ± 0.004 Å
• α: 102.763 ± 0.005°
• β: 90.02 ± 0.005°
• γ: 107.753 ± 0.005°
• Cell volume: 2092.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No