Information card for entry 4067251

Structure parameters

• Formula: C34 H43 Cr N2 O2
• Calculated formula: C34 H43 Cr N2 O2
• SMILES: CC1=CC(C)=[N](c2c(cccc2C)C)[Cr]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C[C@H]2CO[C@@H]3[C@H]2CCCO3)N1c1c(cccc1C)C.CC1=CC(C)=[N](c2c(cccc2C)C)[Cr]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C[C@@H]2CO[C@H]3[C@@H]2CCCO3)N1c1c(cccc1C)C
• Title of publication: Chromium-Catalyzed Radical Cyclization of Bromo and Chloro Acetals
• Authors of publication: MacLeod, K. Cory; Patrick, Brian O.; Smith, Kevin M.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 6639
• a: 24.975 ± 0.005 Å
• b: 15.317 ± 0.005 Å
• c: 15.096 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.591 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5773 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No