Information card for entry 4065321

Structure parameters

• Common name: 1518 [FeCl(CO)(PN-iPr)2]Cl.solv
• Formula: C23 H38 Cl2 Fe N4 O P2
• Calculated formula: C23 H38 Cl2 Fe N4 O P2
• SMILES: [Fe]12(Cl)([P](Nc3[n]1cccc3)(C(C)C)C(C)C)([P](Nc1[n]2cccc1)(C(C)C)C(C)C)C#[O].[Cl-]
• Title of publication: Reversible Addition of CO to Coordinatively Unsaturated High-Spin Iron(II) Complexes
• Authors of publication: Holzhacker, Christian; Standfest-Hauser, Christina M.; Puchberger, Michael; Mereiter, Kurt; Veiros, Luis F.; Calhorda, Maria José; Carvalho, Maria Deus; Ferreira, Liliana P.; Godinho, Margarida; Hartl, František; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6587
• a: 25.2681 ± 0.0009 Å
• b: 25.2681 ± 0.0009 Å
• c: 9.3535 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5972 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No