Information card for entry 7018640

Structure parameters

• Formula: C29 H43 Br Fe N O4
• Calculated formula: C29 H42 Br Fe N O3.5
• Title of publication: Magnetic, electrochemical and spectroscopic properties of iron(iii) amine-bis(phenolate) halide complexes.
• Authors of publication: Dean, Rebecca K.; Fowler, Candace I.; Hasan, Kamrul; Kerman, Kagan; Kwong, Philip; Trudel, Simon; Leznoff, Daniel B.; Kraatz, Heinz-Bernard; Dawe, Louise N.; Kozak, Christopher M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 4806 - 4816
• a: 9.9384 ± 0.0007 Å
• b: 24.9188 ± 0.0018 Å
• c: 12.5168 ± 0.0009 Å
• α: 90°
• β: 95.852 ± 0.002°
• γ: 90°
• Cell volume: 3083.7 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No