Information card for entry 7018387

Structure parameters

• Chemical name: [1,1,1-Tris(1-methyl-1H-imidazol-2-ylmethyleneaminomethyl)ethane]iron(II) ditetrafluoroborate
• Formula: C20 H27 B2 F8 Fe N9
• Calculated formula: C20 H27 B2 F8 Fe N9
• SMILES: [Fe]12345[N](CC(C)(C[N]2=Cc2[n]3ccn2C)C[N]4=Cc2[n]5ccn2C)=Cc2[n]1ccn2C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 9.6735 ± 0.0016 Å
• b: 15.7 ± 0.002 Å
• c: 9.9511 ± 0.0016 Å
• α: 90°
• β: 118.18 ± 0.007°
• γ: 90°
• Cell volume: 1332.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No