Information card for entry 4087597

Structure parameters

• Formula: C22 H12 Fe2 N2 O5 S
• Calculated formula: C22 H12 Fe2 N2 O5 S
• SMILES: c12ccccc1[c]13[c]45c(ccc1)c1ccc(c[n]1[Fe]14(C#[O])(C#[O])[S]2[Fe]351(C#[O])(C#[O])C#[O])N
• Title of publication: Di- and Mononuclear Iron Complexes of N,C,S-Tridentate Ligands Containing an Aminopyridyl Group: Effect of the Pendant Amine Site on Catalytic Properties for Proton Reduction
• Authors of publication: Nakae, Toyotaka; Hirotsu, Masakazu; Kinoshita, Isamu
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 3988
• a: 8.9864 ± 0.0018 Å
• b: 13.923 ± 0.003 Å
• c: 16.56 ± 0.004 Å
• α: 90°
• β: 103.214 ± 0.003°
• γ: 90°
• Cell volume: 2017.1 ± 0.8 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.0484
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No