Information card for entry 7026370

Structure parameters

• Formula: C38 H46 Cl2 Fe N14 O12
• Calculated formula: C38 H46 Cl2 Fe N14 O12
• SMILES: c12cc(cc3[n]1[Fe]14([n]5nn(CCCC)cc25)([n]2n3ccc2)[n]2nn(CCCC)cc2c2cc(cc([n]12)n1[n]4ccc1)C(=O)OCC)C(=O)OCC.[O-]Cl(=O)(=O)=O.C(#N)C.[O-]Cl(=O)(=O)=O.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: 21.3932 ± 0.0019 Å
• b: 13.5171 ± 0.0012 Å
• c: 15.5665 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4501.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No