Information card for entry 7004058

Structure parameters

• Formula: C40 H68 Cl Fe N2 O2
• Calculated formula: C34 H54 Cl Fe N2 O2
• SMILES: [Fe]123(Cl)Oc4c(C(C)(C)C)cc(C(C)(C)C)cc4C[N]2(C)CC[N]3(C)Cc2c(O1)c(cc(c2)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: 33.575 ± 0.012 Å
• b: 13.954 ± 0.005 Å
• c: 17.83 ± 0.006 Å
• α: 90°
• β: 102.144 ± 0.008°
• γ: 90°
• Cell volume: 8167 ± 5 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: 0.1095
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2727
• Weighted residual factors for all reflections included in the refinement: 0.2831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No