Information card for entry 7015547

Structure parameters

• Formula: C84 H78 Fe3 N O28
• Calculated formula: C84 H78 Fe3 N O28
• SMILES: OC.C[OH][Fe]1234[O]5[Fe]6([O]=C(O2)c2c(Oc7ccccc7)cccc2)(OC(=[O][Fe]5(OC(=[O]3)c2ccccc2Oc2ccccc2)([O]=C(O4)c2ccccc2Oc2ccccc2)([OH]C)[O]=C(O6)c2ccccc2Oc2ccccc2)c2ccccc2Oc2ccccc2)([OH]C)[O]=C(O1)c1ccccc1Oc1ccccc1.CO.CO.O=N(=O)[O-]
• Title of publication: Access to an unusual Fe9 core topology from the initial use of tricine in iron(III) cluster chemistry.
• Authors of publication: Graham, Kristoffer; Ferguson, Alan; Douglas, Fraser J.; Thomas, Lynne H.; Murrie, Mark
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 13
• Pages of publication: 3125 - 3127
• a: 14.967 ± 0.004 Å
• b: 16.091 ± 0.004 Å
• c: 18.659 ± 0.004 Å
• α: 72.065 ± 0.009°
• β: 73.14 ± 0.008°
• γ: 70.837 ± 0.009°
• Cell volume: 3948.2 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No