Information card for entry 7026371

Structure parameters

• Formula: C36 H43 B2 F8 Fe N13 O4
• Calculated formula: C36 H43 B2 F8 Fe N13 O4
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1c2c3cc(cc4[n]3[Fe]35([n]6c(c7cc(C(=O)OCC)cc([n]37)n3ccc[n]53)cn(CCCC)n6)([n]3cccn43)[n]2nn1CCCC)C(=O)OCC.C(#N)C
• 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: 12.8665 ± 0.0011 Å
• b: 20.885 ± 0.0018 Å
• c: 15.9996 ± 0.0014 Å
• α: 90°
• β: 93.515 ± 0.002°
• γ: 90°
• Cell volume: 4291.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1114
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No