Information card for entry 7012317

Structure parameters

• Formula: C35 H33 B F4 Mo O2 P2
• Calculated formula: C35 H33 B F4 Mo O2 P2
• SMILES: [Mo]12345([CH]6=[CH]1CC[CH]2=[CH]3CC46)(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)C[P]5(c1ccccc1)c1ccccc1.[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: 10.182 ± 0.004 Å
• b: 16.698 ± 0.004 Å
• c: 19.141 ± 0.006 Å
• α: 90°
• β: 94.86 ± 0.03°
• γ: 90°
• Cell volume: 3242.6 ± 1.8 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 significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0695
• Goodness-of-fit parameter for significantly intense reflections: 2.383
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No