Information card for entry 4340461

Structure parameters

• Formula: C22 H19 Cl2 Fe N7
• Calculated formula: C22 H19 Cl2 Fe N7
• SMILES: C(#N)C.C1c2ccc(c[n]2[Fe]23([N]1(Cc1ccc(c[n]21)C#N)Cc1cccc[n]31)(Cl)Cl)C#N
• Title of publication: Steric Congestion at, and Proximity to, a Ferrous Center Leads to Hydration of α-Nitrile Substituents Forming Coordinated Carboxamides.
• Authors of publication: Thallaj, Nasser K.; Orain, Pierre-Yves; Thibon, Aurore; Sandroni, Martina; Welter, Richard; Mandon, Dominique
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 7824
• a: 11.0253 ± 0.0008 Å
• b: 8.9504 ± 0.0006 Å
• c: 25.0265 ± 0.0018 Å
• α: 90°
• β: 95.868 ± 0.006°
• γ: 90°
• Cell volume: 2456.7 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No