Information card for entry 4087598

Structure parameters

• Formula: C34 H34 Fe N2 O P2 S
• Calculated formula: C34 H34 Fe N2 O P2 S
• SMILES: c12ccccc1c1c3c(ccc1)c1cccc([n]1[Fe]3(C#[O])([P](C)(C)c1ccccc1)([P](C)(C)c1ccccc1)S2)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: 12.8198 ± 0.0019 Å
• b: 13.4489 ± 0.0018 Å
• c: 18.317 ± 0.003 Å
• α: 90°
• β: 108.301 ± 0.002°
• γ: 90°
• Cell volume: 2998.3 ± 0.8 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 7
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No