Information card for entry 4312999

Structure parameters

• Common name: [Fe2(O)(O2CCH2C10H7)2(TACN-Me3)2](PF6)2
• Chemical name: (m-Oxo)bis(m-naphthylacetato)diiron di(hexafluorophosphate)
• Formula: C43 H62 Cl2 F12 Fe2 N6 O5 P2
• Calculated formula: C43 H62 Cl2 F12 Fe2 N6 O5 P2
• SMILES: C1(Cc2ccc3ccccc3c2)=[O][Fe]234([N]5(CC[N]2(CC[N]3(CC5)C)C)C)O[Fe]23([N]5(CC[N]2(CC[N]3(CC5)C)C)C)(O1)[O]=C(O4)Cc1cc2ccccc2cc1.ClCCl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Intramolecular Excimer Formation in a Naphthalene-Appended Dinuclear Iron-Oxo Complex
• Authors of publication: Laura B. Picraux; Brandon T. Weldon; James K. McCusker
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 273 - 282
• a: 12.944 ± 0.016 Å
• b: 14.843 ± 0.015 Å
• c: 15.23 ± 0.02 Å
• α: 101.12 ± 0.07°
• β: 90.81 ± 0.1°
• γ: 114.14 ± 0.07°
• Cell volume: 2606 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.507
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No