Information card for entry 7706824

Structure parameters

• Formula: C39 H29 Cr N O4 P2
• Calculated formula: C39 H29 Cr N O4 P2
• SMILES: [Cr]1([P](CN([P]1(c1ccccc1)c1ccccc1)c1cccc2ccccc12)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Ethylene oligomerisation chromium catalysts with unsymmetrical PCNP ligands.
• Authors of publication: Blann, Kevin; Bollmann, Annette; Brown, Gavin M.; Dixon, John T.; Elsegood, Mark R. J.; Raw, Christopher R.; Smith, Martin B.; Tenza, Kenny; Willemse, J. Alexander; Zweni, Pumza
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 4345 - 4354
• a: 22.7979 ± 0.0008 Å
• b: 17.5266 ± 0.0006 Å
• c: 16.9095 ± 0.0006 Å
• α: 90°
• β: 96.9792 ± 0.0005°
• γ: 90°
• Cell volume: 6706.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No