Information card for entry 4513678

Structure parameters

• Formula: C29 H36 Cr N O4 P
• Calculated formula: C29 H36 Cr N O4 P
• SMILES: [Cr]1([P](C(C)C)(C(C)C)C(=[N]1c1c(cccc1C(C)C)C(C)C)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Phosphanyl Methanimine (PCN) Ligands for the Selective Trimerization/Tetramerization of Ethylene with Chromium
• Authors of publication: Radcliffe, James E.; Batsanov, Andrei S.; Smith, David M.; Scott, John A.; Dyer, Philip W.; Hanton, Martin J.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 7095
• a: 11.79138 ± 0.00014 Å
• b: 14.69577 ± 0.00018 Å
• c: 16.3394 ± 0.0002 Å
• α: 90°
• β: 94.4771 ± 0.0011°
• γ: 90°
• Cell volume: 2822.71 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No