Information card for entry 4078422

Structure parameters

• Formula: C45 H37 B Cl2 F4 Mo O4
• Calculated formula: C45 H37 B Cl2 F4 Mo O4
• SMILES: [Mo]1234([c]5([c]3(Cc3ccccc3)[c]1([c]4([c]25Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-].ClCCl
• Title of publication: Hydride Abstraction from [MCpBz(CO)3H] (M = Mo, W; CpBz= C5(CH2Ph)5): New Cationic Complexes Stabilized by η5:η2-C5H4:C6H5Bonding of the Pentabenzylcyclopentadienyl Ligand
• Authors of publication: Antunes, M. Augusta; Alves, Luis G.; Namorado, Sónia; Ascenso, José R.; Veiros, Luis F.; Martins, Ana M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4387
• a: 9.8453 ± 0.0004 Å
• b: 10.2772 ± 0.0004 Å
• c: 19.8022 ± 0.0008 Å
• α: 97.231 ± 0.003°
• β: 91.26 ± 0.002°
• γ: 95.104 ± 0.002°
• Cell volume: 1978.69 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No