Information card for entry 2006052

Structure parameters

• Chemical name: [(μ-Acetato)(μ-oxo)(bis(tris-(2-pyridylmethyl)amine)diiron(III)](triflate) dihydrate
• Formula: C41 H43 F9 Fe2 N8 O14 S3
• Calculated formula: C40 H39 F6 Fe2 N8 O9 S2
• SMILES: [Fe]1234([N](Cc5[n]1cccc5)(Cc1[n]2cccc1)Cc1[n]3cccc1)O[Fe]123([N](Cc5[n]1cccc5)(Cc1[n]2cccc1)Cc1[n]3cccc1)OC(=[O]4)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: μ-Acetato-<i>O</i>:<i>O</i>'-μ-oxo-bis{[tris(2-pyridylmethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']iron(III)} Tris(trifluoromethanesulfonate) Dihydrate
• Authors of publication: Norman, R. E.; Peterson, N. L.; Chang, S.-C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 452 - 453
• a: 13.576 ± 0.004 Å
• b: 17.947 ± 0.003 Å
• c: 12.262 ± 0.003 Å
• α: 105.11 ± 0.02°
• β: 114.19 ± 0.02°
• γ: 83.55 ± 0.02°
• Cell volume: 2631 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1098
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections: 0.1653
• Weighted residual factors for significantly intense reflections: 0.1445
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.22
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No