Information card for entry 7006215

Structure parameters

• Common name: [(PaPy2Q)FeNO](ClO4)2
• Formula: C26 H25 Cl2 Fe N7 O10
• Calculated formula: C26 H25 Cl2 Fe N7 O10
• SMILES: [Fe]1234([n]5c6ccccc6ccc5C(=O)N1CC[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1)N=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Formation of a triply bridged µ-oxo diiron(iii) core stabilized by two deprotonated carboxamide groups upon photorelease of NO from a {Fe‒NO}6 iron nitrosyl
• Authors of publication: Eroy-Reveles, Aura A.; Hoffman-Luca, C. Gianna; Mascharak, Pradip K.
• Journal of publication: Dalton Transactions
• Year of publication: 2007
• Journal issue: 45
• Pages of publication: 5268
• a: 7.6291 ± 0.0006 Å
• b: 12.4527 ± 0.001 Å
• c: 15.9134 ± 0.0013 Å
• α: 73.02 ± 0.001°
• β: 84.921 ± 0.001°
• γ: 81.796 ± 0.001°
• Cell volume: 1429.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No