Information card for entry 1566182

Structure parameters

• Formula: C25 H31 Fe N O3 P2
• Calculated formula: C25 H31 Fe N O3 P2
• SMILES: [Fe]1234(P5P=C(N(C5=O)c5c(cccc5C(C)C)C(C)C)C(C)(C)C)(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Anionic 1-Aza-3,4-diphospholides as redox active ligands
• Authors of publication: Suter, Riccardo; Gilliard, Robert J.; Iskandarov, Javad; Benkő, Zoltan; Wörle, Michael; Grützmacher, Hansjörg
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2021
• Journal volume: 520
• Pages of publication: 120274
• a: 15.6308 ± 0.0006 Å
• b: 9.4136 ± 0.0004 Å
• c: 16.6999 ± 0.0006 Å
• α: 90°
• β: 94.651 ± 0.003°
• γ: 90°
• Cell volume: 2449.17 ± 0.17 ų
• Cell temperature: 106.67 ± 0.15 K
• Ambient diffraction temperature: 106.67 ± 0.15 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: 0.0544
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No