Information card for entry 4122608

Structure parameters

• Common name: HJL-PMe3-B1Z1
• Formula: C45 H53 B Fe N7 P
• Calculated formula: C45 H53 B Fe N7 P
• Title of publication: Steric and electronic control of the spin state in three-fold symmetric, four-coordinate iron(II) complexes.
• Authors of publication: Lin, Hsiu-Jung; Siretanu, Diana; Dickie, Diane A.; Subedi, Deepak; Scepaniak, Jeremiah J.; Mitcov, Dmitri; Clérac, Rodolphe; Smith, Jeremy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 38
• Pages of publication: 13326 - 13332
• a: 29.0822 ± 0.0011 Å
• b: 29.0822 ± 0.0011 Å
• c: 32.064 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23485.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No