Information card for entry 4103490

Structure parameters

• Formula: C65 H72 Br2 Cl2 N4 O4 S2
• Calculated formula: C65 H72 Br2 Cl2 N4 O4 S2
• SMILES: Brc1ccc(SC[C@@H]2C(=O)N(C(=O)N([C@@H]2CC2CCCCC2)c2ccc(cc2)C)c2ccc(cc2)C)cc1.ClCCl
• Title of publication: Enantioselective [2 + 2 + 2] Cycloaddition Reaction of Isocyanates and Allenes Catalyzed by Nickel
• Authors of publication: Tomoya Miura; Masao Morimoto; Masahiro Murakami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15836 - 15838
• a: 11.4329 ± 0.0014 Å
• b: 16.816 ± 0.002 Å
• c: 32.393 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6227.7 ± 1.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No