Information card for entry 4122606

Structure parameters

• Formula: C54 H65 B Fe N7 O P
• Calculated formula: C54 H65 B Fe N7 O P
• SMILES: [Fe]12(N=P(c3ccccc3)(C)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.CCOCC
• 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: 13.4351 ± 0.0005 Å
• b: 17.1822 ± 0.0006 Å
• c: 21.9969 ± 0.0008 Å
• α: 90°
• β: 98.822 ± 0.002°
• γ: 90°
• Cell volume: 5017.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1073
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No