Information card for entry 1548827

Structure parameters

• Formula: C27 H33 Cl3 Cr N7 O2
• Calculated formula: C27 H33 Cl3 Cr N7 O2
• SMILES: [Cr]12(Cl)(Cl)(Cl)[n]3c4cc5ccccc5cc4[nH]c3C[N]1(Cc1[nH]c3ccccc3[n]21)C.O=CN(C)C.O=CN(C)C
• Title of publication: From alternating to selective distributions in chromium-catalysed ethylene oligomerisation with asymmetric BIMA ligands
• Authors of publication: Nobbs, James D.; Tomov, Atanas K.; Young, Craig T.; White, Andrew J. P.; Britovsek, George J. P.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1314
• a: 18.2412 ± 0.0002 Å
• b: 14.5616 ± 0.0002 Å
• c: 23.1101 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6138.53 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No