Information card for entry 4112672

Structure parameters

• Formula: C34 H24 N2 S2
• Calculated formula: C34 H24 N2 S2
• SMILES: s1c(c2nc(c(c3[nH]c(c(c23)c2ccccc2)c2ccc(cc2)C)c2ccccc2)c2sccc2)ccc1
• 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: 10.014 ± 0.002 Å
• b: 13.707 ± 0.003 Å
• c: 19.626 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2693.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No