Information card for entry 7018638

Structure parameters

• Formula: C27 H41 N O3
• Calculated formula: C27 H41 N O3
• SMILES: Oc1c(C(C)(C)C)cc(C)cc1CN(Cc1cc(C)cc(C(C)(C)C)c1O)CCOC
• 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: 10.143 ± 0.0008 Å
• b: 11.1181 ± 0.0009 Å
• c: 12.4742 ± 0.0011 Å
• α: 98.858 ± 0.007°
• β: 110.988 ± 0.008°
• γ: 100.462 ± 0.007°
• Cell volume: 1254.3 ± 0.2 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No