Information card for entry 7018639

Structure parameters

• Formula: C35 H53 Br Fe N O3
• Calculated formula: C35 H53 Br Fe N O3
• SMILES: Br[Fe]123Oc4c(C(C)(C)C)cc(C(C)(C)C)cc4C[N]3(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O1)CC1[O]2CCC1
• 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: 14.923 ± 0.013 Å
• b: 11.6563 ± 0.001 Å
• c: 19.772 ± 0.017 Å
• α: 90°
• β: 104.059 ± 0.011°
• γ: 90°
• Cell volume: 3336 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0862
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No