Information card for entry 4129221

Structure parameters

• Formula: C40 H40 B2 Fe N12
• Calculated formula: C40 H40 B2 Fe N12
• Title of publication: Formation of third generation poly(pyrazolyl)borate ligands from alkyne coupling reactions of Fe[(p-IC6H4)B(3-Rpz)3]2 (R = H, Me; pz = pyrazolyl): pathways toward controlling an iron(II) electronic spin-state crossover.
• Authors of publication: Reger, Daniel L.; Gardinier, James R.; Gemmill, William R.; Smith, Mark D.; Shahin, Ahmed M.; Long, Gary J.; Rebbouh, Leila; Grandjean, Fernande
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Journal issue: 7
• Pages of publication: 2303 - 2316
• a: 19.1932 ± 0.001 Å
• b: 10.1436 ± 0.0005 Å
• c: 19.6711 ± 0.001 Å
• α: 90°
• β: 93.812 ± 0.001°
• γ: 90°
• Cell volume: 3821.3 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No