Information card for entry 7004057

Structure parameters

• Formula: C31 H48 Cl Fe N2 O3
• Calculated formula: C31 H48 Cl Fe N2 O3
• SMILES: [Fe]123(Cl)Oc4c(C[N]2(Cc2cc(cc(c2O1)C(C)(C)C)C)CC[N]3(C)C)cc(cc4C(C)(C)C)C.O=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: 17.059 ± 0.004 Å
• b: 11.125 ± 0.002 Å
• c: 16.676 ± 0.004 Å
• α: 90°
• β: 100.152 ± 0.006°
• γ: 90°
• Cell volume: 3115.2 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No