Information card for entry 4065316

Structure parameters

• Common name: 1431 FeCl2(PN-tBu) at 100K
• Formula: C13 H23 Cl2 Fe N2 P
• Calculated formula: C13 H23 Cl2 Fe N2 P
• SMILES: [Fe]1([P](Nc2[n]1cccc2)(C(C)(C)C)C(C)(C)C)(Cl)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: 16.3517 ± 0.001 Å
• b: 7.5191 ± 0.0005 Å
• c: 16.2743 ± 0.001 Å
• α: 90°
• β: 117.373 ± 0.001°
• γ: 90°
• Cell volume: 1776.89 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No