Information card for entry 4122605

Structure parameters

• Formula: C55 H57 B Fe N7 P
• Calculated formula: C55 H57 B Fe N7 P
• SMILES: [Fe]12(N=P(c3ccccc3)(c3ccccc3)C)=C3N([B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN3c1c(cc(cc1C)C)C
• 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: 15.2213 ± 0.0017 Å
• b: 18.6643 ± 0.0019 Å
• c: 16.9332 ± 0.0019 Å
• α: 90°
• β: 93.967 ± 0.002°
• γ: 90°
• Cell volume: 4799.1 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No