Information card for entry 4340460

Structure parameters

• Formula: C40 H40 Cl4 Fe2 N12 O5
• Calculated formula: C40 H40 Cl4 Fe2 N12 O5
• SMILES: c1[n]2[Fe]3456([O]=C(N)c7cccc([n]57)C[N]3(Cc2ccc1)Cc1cccc([n]41)C(N)=[O]6)O[Fe]12345[n]6ccccc6C[N]1(Cc1cccc([n]21)C(N)=[O]4)Cc1[n]3c(C(N)=[O]5)ccc1.[Cl-].[Cl-].[Cl-].[Cl-]
• 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: 11.036 ± 0.0004 Å
• b: 18.38 ± 0.0008 Å
• c: 14.364 ± 0.0005 Å
• α: 90°
• β: 130.44 ± 0.03°
• γ: 90°
• Cell volume: 2217.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No