Information card for entry 4105804

Structure parameters

• Formula: C67 H67 B Fe N7 P
• Calculated formula: C67 H67 B Fe N7 P
• 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: 21.9674 ± 0.0016 Å
• b: 12.1412 ± 0.0009 Å
• c: 22.4515 ± 0.0016 Å
• α: 90°
• β: 112.585 ± 0.001°
• γ: 90°
• Cell volume: 5528.8 ± 0.7 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: 0.0696
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No