Information card for entry 4107465

Structure parameters

• Formula: C19 H17 Cl2 Fe N5
• Calculated formula: C19 H17 Cl2 Fe N5
• SMILES: [Fe]123(Cl)(Cl)[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(ccc1)C#N
• Title of publication: A Ferrous Center as Reaction Site for Hydration of a Nitrile Group into a Carboxamide in Mild Conditions
• Authors of publication: Nasser K. Thallaj; Juliette Przybilla; Richard Welter; Dominique Mandon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2414 - 2415
• a: 8.547 ± 0.0003 Å
• b: 15.599 ± 0.0008 Å
• c: 14.702 ± 0.0006 Å
• α: 90°
• β: 103.188 ± 0.003°
• γ: 90°
• Cell volume: 1908.44 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1616
• Residual factor for significantly intense reflections: 0.121
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No