Information card for entry 7004059

Structure parameters

• Formula: C40 H68 Br Fe N2 O2
• Calculated formula: C34 H54 Br Fe N2 O2
• SMILES: Br[Fe]123Oc4c(cc(cc4C[N]2(C)CC[N]3(C)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis and structure of iron(iii) diamine-bis(phenolate) complexes
• Authors of publication: Hasan, Kamrul; Fowler, Candace; Kwong, Philip; Crane, Angela K.; Collins, Julie L.; Kozak, Christoper M.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 22
• Pages of publication: 2991 - 2998
• a: 32.711 ± 0.014 Å
• b: 14.027 ± 0.006 Å
• c: 18.074 ± 0.008 Å
• α: 90°
• β: 101.33 ± 0.008°
• γ: 90°
• Cell volume: 8131 ± 6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2732
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No