Information card for entry 7002636

Structure parameters

• Formula: C21 H28 Cl3 Cr N6
• Calculated formula: C21 H28 Cl3 Cr N6
• SMILES: [Cr]12(Cl)(Cl)(Cl)[n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)C[NH]2Cc1ccccc1.N#CC
• Title of publication: Ligand effect on ethylene trimerisation with [NNN]-heteroscorpionate pyrazolyl Cr(III) catalysts
• Authors of publication: Zhang, Jun; Li, Aifang; Hor, T. S. Andy
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 9327
• a: 12.0925 ± 0.0016 Å
• b: 14.7579 ± 0.0019 Å
• c: 14.0641 ± 0.0019 Å
• α: 90°
• β: 103.897 ± 0.004°
• γ: 90°
• Cell volume: 2436.4 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0894
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No