Information card for entry 4112671

Structure parameters

• Formula: C31 H19 N2 S3
• Calculated formula: C30 H19 N2 S3
• Title of publication: Zirconocene-Mediated Intermolecular Coupling of One Molecule of Si-Tethered Diyne with Three Molecules of Organonitriles: One-Pot Formation of Pyrrolo[3,2-c]pyridine Derivatives via Cleavage of C\τbN Triple Bonds of Organonitriles
• Authors of publication: Xiaohua Sun; Congyang Wang; Zhiping Li; Shiwei Zhang; Zhenfeng Xi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7172 - 7173
• a: 12.612 ± 0.003 Å
• b: 14.778 ± 0.003 Å
• c: 14.257 ± 0.003 Å
• α: 90°
• β: 104.05 ± 0.03°
• γ: 90°
• Cell volume: 2577.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No