Information card for entry 4129222

Structure parameters

• Formula: C46 H56 B2 Fe N12 Si2
• Calculated formula: C46 H56 B2 Fe N12 Si2
• 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: 15.297 ± 0.0009 Å
• b: 11.9528 ± 0.0007 Å
• c: 14.1961 ± 0.0008 Å
• α: 90°
• β: 97.659 ± 0.001°
• γ: 90°
• Cell volume: 2572.5 ± 0.3 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• 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: 0.0849
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No