Information card for entry 4327024

Structure parameters

• Formula: C72 H78 F12 Fe5 N36 O25 S4
• Calculated formula: C72 H60 F12 Fe5 N36 O25 S4
• SMILES: [Fe]12345[O]6[Fe]789([O]%10[Fe]%11%12([O]%13[Fe]%14%15%16([O]2C(=N[N]%15=C(N)c2[n]%16ccnc2)c2[n]5cccc2)[N](N=C%13c2[n]%11cccc2)=C(N)c2[n]%14ccnc2)([O]2[Fe]5%11%13([O]1C(=N[N]5=C(N)c1[n]%11ccnc1)c1[n]4cccc1)[N](N=C2c1[n]%12cccc1)=C(N)c1[n]%13ccnc1)[n]1ccccc1C%10=N[N]8=C(N)c1[n]9ccnc1)[N](N=C6c1[n]3cccc1)=C(N)c1[n]7ccnc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O.O.O.OC.OC
• Title of publication: Polynuclear Fen Complexes (n= 1, 2, 4, 5) of Polytopic Hydrazone Ligands with Fe(II), Fe(III) and Mixed Oxidation State Combinations
• Authors of publication: Muhammad U. Anwar; Konstantin V. Shuvaev; Louise N. Dawe; Laurence K. Thompson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12141 - 12154
• a: 14.235 ± 0.005 Å
• b: 14.512 ± 0.006 Å
• c: 26.039 ± 0.01 Å
• α: 99.829 ± 0.007°
• β: 93.742 ± 0.007°
• γ: 99.903 ± 0.007°
• Cell volume: 5196 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1773
• Residual factor for significantly intense reflections: 0.1659
• Weighted residual factors for significantly intense reflections: 0.4369
• Weighted residual factors for all reflections included in the refinement: 0.4705
• Goodness-of-fit parameter for all reflections included in the refinement: 2.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No