Information card for entry 7018641

Structure parameters

• Formula: C27 H39 Br Fe N O3
• Calculated formula: C27 H39 Br Fe N O3
• SMILES: Br[Fe]123Oc4c(cc(C)cc4C[N]3(Cc3c(O1)c(cc(c3)C)C(C)(C)C)CC[O]2C)C(C)(C)C
• 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: 12.2762 ± 0.0019 Å
• b: 11.1411 ± 0.0015 Å
• c: 19.87 ± 0.003 Å
• α: 90°
• β: 103.834 ± 0.002°
• γ: 90°
• Cell volume: 2638.8 ± 0.7 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No