Information card for entry 4083827

Structure parameters

• Formula: C31 H36 Cl4 Cr N O4 P2
• Calculated formula: C31 H36 Cl4 Cr N O4 P2
• SMILES: [Cr]12(Cl)(Cl)([P](N([P]1(c1ccccc1OC)c1ccccc1OC)C)(c1ccccc1[O]2C)c1ccccc1OC)C.C(Cl)Cl
• Title of publication: A Chromium-Diphosphine System for Catalytic Ethylene Trimerization: Synthetic and Structural Studies of Chromium Complexes with a Nitrogen-Bridged Diphosphine Ligand withortho-Methoxyaryl Substituents
• Authors of publication: Agapie, Theodor; Day, Michael W.; Henling, Lawrence M.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2733
• a: 9.7683 ± 0.0006 Å
• b: 16.6273 ± 0.001 Å
• c: 20.9934 ± 0.0013 Å
• α: 90°
• β: 94.99 ± 0.001°
• γ: 90°
• Cell volume: 3396.8 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 7
• 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: 0.0899
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 2.76
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No