Information card for entry 7234367

Structure parameters

• Chemical name: Bis[2,6-di(pyrazol-1-yl)-4-(thiomorpholin-1-yl)pyridine]iron(II) bis-trifluoromethanesulfonate
• Formula: C32 H32 F6 Fe N12 O6 S4
• Calculated formula: C32 H32 F6 Fe N12 O6 S4
• SMILES: [Fe]1234([n]5c(cc(cc5n5[n]2ccc5)N2CCSCC2)n2[n]1ccc2)[n]1c(cc(cc1n1[n]4ccc1)N1CCSCC1)n1[n]3ccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Bead-like structures and self-assembled monolayers from 2,6-dipyrazolylpyridines and their iron(ii) complexes
• Authors of publication: Laurynas Pukenas; Florence Benn; Edmund Lovell; Amedeo Santoro; Laurence J. Kershaw Cook; Malcolm A. Halcrow; Stephen D. Evans
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 7890 - 7896
• a: 12.4186 ± 0.0007 Å
• b: 13.3433 ± 0.0007 Å
• c: 14.2652 ± 0.0006 Å
• α: 75.472 ± 0.004°
• β: 67.419 ± 0.005°
• γ: 64.19 ± 0.005°
• Cell volume: 1954.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No