Information card for entry 7109517

Structure parameters

• Formula: C66 H87 Br3 Fe3 N6
• Calculated formula: C66 H87 Br3 Fe3 N6
• Title of publication: Preorganized assembly of three iron(II) or manganese(II) beta-diketiminate complexes using a cyclophane ligand
• Authors of publication: Gary L. Guillet; Forrest T. Sloane; David M. Ermert; Matthew W. Calkins; Marcus K. Peprah; Elisabeth S. Knowles; Erik Cizmar; Khalil A. Abboud; Mark W. Meisel; Leslie J. Murray
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6635
• a: 11.8711 ± 0.0012 Å
• b: 15.8346 ± 0.0016 Å
• c: 16.954 ± 0.0017 Å
• α: 90.828 ± 0.002°
• β: 96.343 ± 0.002°
• γ: 102.824 ± 0.002°
• Cell volume: 3085.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No