Information card for entry 4332501

Structure parameters

• Formula: C27 H38 B2 Cl2 F6 Fe N12 P
• Calculated formula: C27 H38 B2 Cl2 F6 Fe N12 P
• Title of publication: Noveltert-Butyl-tris(3-hydrocarbylpyrazol-1-yl)borate Ligands: Synthesis, Spectroscopic Studies, and Coordination Chemistry#
• Authors of publication: Graziani, Olivier; Hamon, Paul; Thépot, Jean-Yves; Toupet, Loïc; Szilágyi, Petra Á.; Molnár, Gábor; Bousseksou, Azzedine; Tilset, Mats; Hamon, Jean-René
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5661 - 5674
• a: 11.6712 ± 0.0002 Å
• b: 21.5213 ± 0.0003 Å
• c: 14.5322 ± 0.0002 Å
• α: 90°
• β: 100.309 ± 0.0005°
• γ: 90°
• Cell volume: 3591.27 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No