Information card for entry 4065319

Structure parameters

• Common name: 1563 FeBr2(SPN-iPr) at 100K
• Formula: C11 H19 Br2 Fe N2 P S
• Calculated formula: C11 H19 Br2 Fe N2 P S
• SMILES: [Fe]1(Br)(Br)[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: 8.5734 ± 0.0002 Å
• b: 10.1255 ± 0.0002 Å
• c: 10.301 ± 0.0003 Å
• α: 86.539 ± 0.001°
• β: 70.255 ± 0.001°
• γ: 81.905 ± 0.001°
• Cell volume: 833.19 ± 0.04 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: 0.0369
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No