Information card for entry 7042202

Structure parameters

• Formula: C26 H22 Cl2 Fe N10 O12
• Calculated formula: C26 H22 Cl2 Fe N10 O12
• SMILES: [O-]Cl(=O)(=O)=O.[Fe]1234([n]5cccn5c5cc(cc([n]15)n1ccc[n]31)C(=O)OC)[n]1cccn1c1cc(cc([n]21)n1ccc[n]41)C(=O)OC.[O-]Cl(=O)(=O)=O
• Title of publication: Evidence of crystal packing effects in stabilizing high or low spin states of iron(ii) complexes with functionalized 2,6-bis(pyrazol-1-yl)pyridine ligands.
• Authors of publication: Bridonneau, Nathalie; Rigamonti, Luca; Poneti, Giordano; Pinkowicz, Dawid; Forni, Alessandra; Cornia, Andrea
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 4075 - 4085
• a: 23.476 ± 0.003 Å
• b: 10.3734 ± 0.0011 Å
• c: 15.7959 ± 0.0018 Å
• α: 90°
• β: 127.074 ± 0.002°
• γ: 90°
• Cell volume: 3069.1 ± 0.6 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No