Information card for entry 4065318

Structure parameters

• Common name: 1562 FeCl2(SPN-iPr) at 100K
• Formula: C11 H19 Cl2 Fe N2 P S
• Calculated formula: C11 H19 Cl2 Fe N2 P S
• SMILES: [Fe]1(Cl)(Cl)[S]=P(Nc2[n]1cccc2)(C(C)C)C(C)C
• 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: 8.2674 ± 0.0001 Å
• b: 10.1295 ± 0.0001 Å
• c: 10.342 ± 0.0001 Å
• α: 85.641 ± 0.001°
• β: 69.484 ± 0.001°
• γ: 82.18 ± 0.001°
• Cell volume: 803.237 ± 0.016 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No