Information card for entry 4065855

Structure parameters

• Common name: 1318 trans-[Fe(PNP-iPr)(CO)2Br]BF4.(C2H5)2O
• Chemical name: (N,N'-bis(di-isopropylphosphino)-2,6-diaminopyridine)- -trans-bis(carbonyl)-bromo-iron(II) tetrafluoroborate diethylether solvate
• Formula: C23 H43 B Br F4 Fe N3 O3 P2
• Calculated formula: C23 H43 B Br F4 Fe N3 O3 P2
• Title of publication: Kinetically Controlled Formation of Octahedraltrans-Dicarbonyl Iron(II) PNP Pincer Complexes: The Decisive Role of Spin-State Changes§
• Authors of publication: Benito-Garagorri, David; Alves, Luis Gonçalo; Veiros, Luis F.; Standfest-Hauser, Christina M.; Tanaka, Shinji; Mereiter, Kurt; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4932
• a: 11.5251 ± 0.0009 Å
• b: 24.5644 ± 0.0019 Å
• c: 42.952 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12160 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No