Information card for entry 7026372

Structure parameters

• Formula: C28 H34 Cl2 Fe N14 O8
• Calculated formula: C28 H34 Cl2 Fe N14 O8
• SMILES: c1ccn2c3cc(cc4c5cn(CCCC)n[n]5[Fe]56([n]34)([n]12)[n]1cccn1c1cc(cc(c2cn(CCCC)n[n]52)[n]61)N)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: "Super hybrid tridentate ligands": 4-substituted-2-(1-butyl-1H-1,2,3-triazol-4-yl)-6-(1H-pyrazol-1-yl)pyridine ligands coordinated to Fe(ii) ions display above room temperature spin transitions.
• Authors of publication: Chandrasekhar, Naisa; Chandrasekar, Rajadurai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 41
• Pages of publication: 9872 - 9878
• a: 11.9124 ± 0.0013 Å
• b: 12.0189 ± 0.0013 Å
• c: 14.8282 ± 0.0016 Å
• α: 66.581 ± 0.002°
• β: 76.138 ± 0.002°
• γ: 62.629 ± 0.002°
• Cell volume: 1725.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No