Information card for entry 7018388

Structure parameters

• Chemical name: [1,1,1-Tris(1H-pyrazol-3-ylmethyleneaminomethyl)ethane]iron(II) diperchlorate
• Formula: C17 H21 Cl2 Fe N9 O8
• Calculated formula: C17 H21 Cl2 Fe N9 O8
• SMILES: [Fe]12345[N](CC(C)(C[N]2=Cc2[n]3[nH]cc2)C[N]4=Cc2[n]5[nH]cc2)=Cc2[n]1[nH]cc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Iron(ii) complexes of new hexadentate 1,1,1-tris-(iminomethyl)ethane podands, and their 7-methyl-1,3,5-triazaadamantane rearrangement products.
• Authors of publication: Diener, Sara A.; Santoro, Amedeo; Kilner, Colin A.; Loughrey, Jonathan J.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 3731 - 3739
• a: 10.6707 ± 0.0014 Å
• b: 18.468 ± 0.002 Å
• c: 12.649 ± 0.0016 Å
• α: 90°
• β: 94.781 ± 0.006°
• γ: 90°
• Cell volume: 2484 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No