Information card for entry 2020820

Structure parameters

• Chemical name: {2,5-Bis[(diisopropylphosphanyl)methyl]pyrrolido-κ^3^<i>P</i>,<i>N</i>,<i>P</i>'}carbonylchlorido(trimethylphosphane-κ<i>P</i>)iron(II)
• Formula: C22 H43 Cl Fe N O P3
• Calculated formula: C22 H43 Cl Fe N O P3
• SMILES: [Fe]12(Cl)([P](Cc3n2c(cc3)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)([P](C)(C)C)C#[O]
• 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: 17.0243 ± 0.0016 Å
• b: 10.494 ± 0.001 Å
• c: 15.1374 ± 0.0014 Å
• α: 90°
• β: 109.09 ± 0.003°
• γ: 90°
• Cell volume: 2555.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.02 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: 0.0429
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes