Information card for entry 4113162

Structure parameters

• Formula: C60 H50 Cl6 Cr2 N2 P4
• Calculated formula: C60 H50 Cl6 Cr2 N2 P4
• SMILES: c1(ccccc1)N1[P](c2ccccc2)(c2ccccc2)[Cr]2([Cl][Cr]3([P](c4ccccc4)(N(c4ccccc4)[P]3(c3ccccc3)c3ccccc3)c3ccccc3)([Cl]2)(Cl)Cl)(Cl)(Cl)[P]1(c1ccccc1)c1ccccc1
• Title of publication: Ethylene Tetramerization: A New Route to Produce 1-Octene in Exceptionally High Selectivities
• Authors of publication: Annette Bollmann; Kevin Blann; John T. Dixon; Fiona M. Hess; Esna Killian; Hulisani Maumela; David S. McGuinness; David H. Morgan; Arno Neveling; Stefanus Otto; Matthew Overett; Alexandra M. Z. Slawin; Peter Wasserscheid; Sven Kuhlmann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14712 - 14713
• a: 9.1642 ± 0.0018 Å
• b: 15.136 ± 0.003 Å
• c: 20.242 ± 0.004 Å
• α: 90°
• β: 96.767 ± 0.004°
• γ: 90°
• Cell volume: 2788.2 ± 1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• 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: 0.2176
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No