Information card for entry 4021349

Structure parameters

• Formula: C35 H48 Cl N2 Rh
• Calculated formula: C35 H48 Cl N2 Rh
• SMILES: [Rh]123(Cl)(=C4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[CH]4=[CH]3CC[CH]2=[CH]1CC4
• Title of publication: Rhodium N-Heterocyclic Carbene-Catalyzed [4 + 2] and [5 + 2] Cycloaddition Reactions
• Authors of publication: Sang Ick Lee; Se Yeoun Park; Ji Hoon Park; Il Gu Jung; Soo Young Choi; Young Keun Chung; Bun Yeoul Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 91 - 96
• a: 16.8738 ± 0.0003 Å
• b: 10.5374 ± 0.0003 Å
• c: 38.3162 ± 0.0009 Å
• α: 90°
• β: 102.124 ± 0.001°
• γ: 90°
• Cell volume: 6660.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1314
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No