Information card for entry 4068182

Structure parameters

• Formula: C51 H66 Cr2 N3 P4
• Calculated formula: C51 H66 Cr2 N3 P4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)N([Cr]23[Cr]1([P](C)(C)C)([P](c1ccccc1)(c1ccccc1)N2C(C)(C)C)[P](c1ccccc1)(c1ccccc1)N3C(C)(C)C)C(C)(C)C
• Title of publication: Isolation and Characterization of a Class II Mixed-Valence Chromium(I)/(II) Self-Activating Ethylene Trimerization Catalyst
• Authors of publication: Thapa, Indira; Gambarotta, Sandro; Korobkov, Ilia; Murugesu, Muralee; Budzelaar, Peter
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 486
• a: 21.7483 ± 0.0006 Å
• b: 21.7483 ± 0.0006 Å
• c: 21.7483 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10286.7 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No