Information card for entry 4076316

Structure parameters

• Formula: C56 H66 Cl2 Cr2 N4 O
• Calculated formula: C56 H66 Cl2 Cr2 N4 O
• SMILES: C12N(C=CN1CC[c]13[Cr]456=2(O[Cr]2789%10(=C%11N(C=CN%11CC[c]2%11[cH]7[cH]8[c]29[c]%10%11c(ccc2C)C)c2c(cccc2C(C)C)C(C)C)Cl)(Cl)[cH]1[cH]4[c]15[c]36c(C)ccc1C)c1c(cccc1C(C)C)C(C)C
• 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: 31.7161 ± 0.0005 Å
• b: 31.7161 ± 0.0005 Å
• c: 31.7161 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31903.6 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 206
• Hermann-Mauguin space group symbol: I a -3
• Hall space group symbol: -I 2b 2c 3
• Residual factor for all reflections: 0.2179
• Residual factor for significantly intense reflections: 0.1354
• Weighted residual factors for significantly intense reflections: 0.2492
• Weighted residual factors for all reflections included in the refinement: 0.2844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No