Information card for entry 4083826

Structure parameters

• Formula: C30 H33 Cl2 Cr I3 N O4 P2
• Calculated formula: C30 H33 Cl2 Cr I3 N O4 P2
• SMILES: [Cr]12(I)(I)(I)[P](N([P]1(c1ccccc1OC)c1ccccc1OC)C)(c1ccccc1[O]2C)c1ccccc1OC.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: 13.5277 ± 0.0003 Å
• b: 13.5151 ± 0.0003 Å
• c: 20.3801 ± 0.0005 Å
• α: 90°
• β: 107.892 ± 0.001°
• γ: 90°
• Cell volume: 3545.86 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.405
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No