Information card for entry 4075192

Structure parameters

• Formula: C28 H29 Cl2 Cr N P2
• Calculated formula: C28 H29 Cl2 Cr N P2
• SMILES: [Cr]12(Cl)(Cl)[P](CC[NH]1CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ethylene Trimerization with Cr−PNP and Cr−SNS Complexes: Effect of Ligand Structure, Metal Oxidation State, and Role of Activator on Catalysis
• Authors of publication: McGuinness, David S.; Brown, David B.; Tooze, Robert P.; Hess, Fiona M.; Dixon, John T.; Slawin, Alexandra M. Z.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 3605
• a: 13.181 ± 0.004 Å
• b: 17.03 ± 0.005 Å
• c: 24.82 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5571 ± 3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No