Information card for entry 7003298

Structure parameters

• Formula: C56 H120 Fe8 N28 O92
• Calculated formula: C56 H134 Fe8 N28 O92
• SMILES: C1C[NH+]2CCN3CC[NH2+]CCN1CC1=[O][Fe]4567([O]8[Fe]9%10%116([O]4[Fe]([OH2])([OH2])(O)(O1)[O]=C(CN1CC[NH2+]CCN(CC[NH+](CC1)CC1=[O][Fe]46%12%13%14[O]%15[Fe]%16%17%12([O]4[Fe]4([OH2])([OH2])(O)[O]=C(CN%12CC[NH+](CCN(CC[NH2+]CC%12)CC(O6)=[O][Fe]%15(O)([OH2])([OH2])[O]=C(CN6CC[NH+](CCN(CC[NH2+]CC6)CC(=[O]4)O%16)CC(O7)=[O]9)O%17)CC(=O)O%14)O%13)(O1)O)CC(O%11)=[O][Fe]8(O)([OH2])([O]=C(O5)C3)[OH2])O%10)O)OC(=O)C2.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O
• Title of publication: Synthesis of new polymetallic iron(iii) clusters containing polycarboxylate ligands based on cavity-blocked cyclen
• Authors of publication: Abu-Nawwas, Abd-Alhakeem H.; Mason, Pamela V.; Milway, Victoria A.; Muryn, Christopher A.; Pritchard, Robin J.; Tuna, Floriana; Collison, David; Winpenny, Richard E. P.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 2
• Pages of publication: 198 - 200
• a: 16.397 ± 0.003 Å
• b: 23.562 ± 0.005 Å
• c: 16.467 ± 0.003 Å
• α: 90°
• β: 107.97 ± 0.03°
• γ: 90°
• Cell volume: 6052 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No