Information card for entry 4076308

Structure parameters

• Formula: C28 H33 Cl2 Cr N2
• Calculated formula: C28 H33 Cl2 Cr N2
• SMILES: [Cr]12345(=C6N(C=CN6c6c(cccc6C(C)C)C(C)C)CC[c]61[cH]5[cH]4[c]13[c]26c(ccc1C)C)(Cl)Cl
• Title of publication: Indenyl Functionalized N-Heterocyclic Carbene Complexes of Chromium: Syntheses, Structures, and Reactivity Studies Relevant to Ethylene Oligomerization and Polymerization
• Authors of publication: Conde-Guadano, Susana; Danopoulos, Andreas A.; Pattacini, Roberto; Hanton, Martin; Tooze, Robert P.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1643
• a: 15.5966 ± 0.0002 Å
• b: 10.6035 ± 0.0001 Å
• c: 16.5766 ± 0.0002 Å
• α: 90°
• β: 109.682 ± 0.001°
• γ: 90°
• Cell volume: 2581.25 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No