Information card for entry 4105803

Structure parameters

• Formula: C67 H67 B Fe N7 P
• Calculated formula: C67 H67 B Fe N7 P
• SMILES: [Fe]12(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)=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.c1ccccc1C
• Title of publication: Spin Crossover in a Four-Coordinate Iron(II) Complex
• Authors of publication: Jeremiah J. Scepaniak; T. David Harris; Carola S. Vogel; Jörg Sutter; Karsten Meyer; Jeremy M. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3824 - 3827
• a: 21.8201 ± 0.0019 Å
• b: 12.0518 ± 0.0011 Å
• c: 22.574 ± 0.002 Å
• α: 90°
• β: 113.39 ± 0.001°
• γ: 90°
• Cell volume: 5448.5 ± 0.8 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No