Information card for entry 4114894

Structure parameters

• Formula: C24 H21 Cl2 N O5 S
• Calculated formula: C24 H21 Cl2 N O5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1CC(=C(C(=O)C)C1)/C=C1/c2ccccc2C(=O)C1=O.ClCCl
• Title of publication: Ruthenium(II)-Catalyzed [2 + 2 + 2] Cycloaddition of 1,6-Diynes with Tricarbonyl Compounds
• Authors of publication: Yoshihiko Yamamoto; Hideyuki Takagishi; Kenji Itoh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 6844 - 6845
• a: 8.1787 ± 0.0005 Å
• b: 11.8767 ± 0.0007 Å
• c: 13.1547 ± 0.0008 Å
• α: 100.193 ± 0.001°
• β: 97.805 ± 0.001°
• γ: 109.716 ± 0.001°
• Cell volume: 1157.24 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.702
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No