Information card for entry 4330592

Structure parameters

• Formula: C33 H46 Fe N O5
• Calculated formula: C33 H46 Fe N O5
• SMILES: c12c(cccc1C[N]13Cc4cccc(c4O[Fe]3(O2)(Oc2c(C1)cccc2C(C)(C)C)[OH2])C(C)(C)C)C(C)(C)C.O
• Title of publication: Reactivity Control in Iron(III) Amino Triphenolate Complexes: Comparison of Monomeric and Dimeric Complexes
• Authors of publication: Christopher J. Whiteoak; Blerina Gjoka; Eddy Martin; Marta Martínez Belmonte; Eduardo C. Escudero-Adán; Cristiano Zonta; Giulia Licini; Arjan W. Kleij
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10639 - 10649
• a: 25.102 ± 0.002 Å
• b: 10.9015 ± 0.0011 Å
• c: 25.252 ± 0.003 Å
• α: 90°
• β: 112.938 ± 0.003°
• γ: 90°
• Cell volume: 6363.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1002
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No