Information card for entry 1566681

Structure parameters

• Formula: C45 H32 Co2 O7 P2
• Calculated formula: C45 H32 Co2 O7 P2
• SMILES: [Co]123([Co](C2=O)(C#[O])(C#[O])(C3=O)C#[O])([P](c2cccc3c2Oc2c(C3(C)C)cccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Valorisation of mixtures of linear alkenes using cobalt-mediated isomerisation and hydroformylation chemistries
• Authors of publication: Martínez-Carrión, Alicia; Romero-Navarro, Andrés; Núñez-Rico, José Luis; Gutiérrez, Albert; Grabulosa, Arnald; Vidal-Ferran, Anton
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3219 - 3227
• a: 10.8578 ± 0.0008 Å
• b: 11.6947 ± 0.0009 Å
• c: 17.4282 ± 0.0013 Å
• α: 106.744 ± 0.003°
• β: 95.84 ± 0.003°
• γ: 112.496 ± 0.003°
• Cell volume: 1900.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No