Information card for entry 4112670

Structure parameters

• Formula: C40 H32 N2
• Calculated formula: C40 H32 N2
• SMILES: [nH]1c(c(c2c1c(c(nc2c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)c1ccccc1)c1ccc(cc1)C
• 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: 24.991 ± 0.005 Å
• b: 51.872 ± 0.01 Å
• c: 9.933 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12876 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No