Information card for entry 4340459

Structure parameters

• Formula: C22 H19 Cl2 Fe N7
• Calculated formula: C22 H19 Cl2 Fe N7
• SMILES: [Fe]123(Cl)(Cl)[N](Cc4[n]1cccc4)(Cc1[n]2c(ccc1)C#N)Cc1[n]3c(ccc1)C#N.N#CC
• 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: 12.465 ± 0.0004 Å
• b: 14.212 ± 0.0005 Å
• c: 13.312 ± 0.0005 Å
• α: 90°
• β: 102.09 ± 0.002°
• γ: 90°
• Cell volume: 2305.95 ± 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: 0.1161
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No