Information card for entry 2013931

Structure parameters

• Chemical name: [Tris-(4-{pyrazol-3-yl}-3-aza-3-butenyl)amine]iron(II) diperchlorate hydrate
• Formula: C18 H26 Cl2 Fe N10 O9
• Calculated formula: C18 H26 Cl2 Fe N10 O9
• SMILES: [Fe]12345[N](CCN(CC[N]2=Cc2[n]3[nH]cc2)CC[N]4=Cc2[n]5[nH]cc2)=Cc2[n]1[nH]cc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: {Tris[4-(1<i>H</i>-pyrazol-3-yl)-3-azabut-3-enyl]amine}iron(II) diperchlorate monohydrate
• Authors of publication: Michaele J. Hardie; Colin A. Kilner; Malcolm A. Halcrow
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: m177 - m179
• a: 9.4086 ± 0.0001 Å
• b: 22.5317 ± 0.0004 Å
• c: 12.7279 ± 0.0002 Å
• α: 90°
• β: 101.986 ± 0.0006°
• γ: 90°
• Cell volume: 2639.39 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes