Information card for entry 2020821

Structure parameters

• Chemical name: {2,5-Bis[(diisopropylphosphanyl)methyl]pyrrolido-κ^3^<i>P</i>,<i>N</i>,<i>P</i>'}chlorido(pyridine-κ<i>N</i>)iron(II)
• Formula: C23 H39 Cl Fe N2 P2
• Calculated formula: C23 H39 Cl Fe N2 P2
• SMILES: [Fe]12(Cl)([P](Cc3n2c(cc3)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[n]1ccccc1
• Title of publication: Iron pyrrole-based PNP pincer ligand complexes as catalyst precursors
• Authors of publication: Holland, Amanda M.; Oliver, Allen G.; Iluc, Vlad M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 569 - 574
• a: 7.6074 ± 0.0006 Å
• b: 18.2229 ± 0.0015 Å
• c: 19.1442 ± 0.0016 Å
• α: 90°
• β: 92.3658 ± 0.0013°
• γ: 90°
• Cell volume: 2651.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.0221
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes