Information card for entry 7012316

Structure parameters

• Formula: C24 H38 B F4 Mo N3 O
• Calculated formula: C24 H38 B F4 Mo N3 O
• SMILES: [Mo]1234([CH]5=[CH]1[CH]2=[CH]3CCCC45)(C#[O])(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Synthesis, structure and hapticity interconversion reactions of pentahapto-bonded cyclooctadienyl complexes of molybdenumElectronic supplementary information (ESI) available: 1H and 13C NMR data for [Mo(CO)2(L')(L2)(η3-C8H11) 8a, 9a 11a, 12a, 3b, 8b, 9b, 10b, 11b, 12b. See http://www.rsc.org/suppdata/dt/b2/b209975f/
• Authors of publication: Spencer, Dale M.; Beddoes, Roy L.; Helliwell, Madeleine; Whiteley, Mark W.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 4
• Pages of publication: 638
• a: 13.396 ± 0.002 Å
• b: 13.653 ± 0.019 Å
• c: 15.81 ± 0.002 Å
• α: 90°
• β: 94.126 ± 0.012°
• γ: 90°
• Cell volume: 2884 ± 4 ų
• Cell temperature: 295.2 K
• Ambient diffraction temperature: 295.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No