Information card for entry 7016195

Structure parameters

• Formula: C54 H34 Cl2 Fe N10 O8
• Calculated formula: C54 H34 Cl2 Fe N10 O8
• SMILES: c12cc(cc3[n]1[Fe]14([n]5n3ccc5)([n]3cccn23)[n]2cccn2c2cc(cc([n]12)n1ccc[n]41)c1ccc2ccc3cccc4ccc1c2c34)c1c2ccc3cccc4c3c2c(cc1)cc4.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Tuning the spin-transition properties of pyrene-decorated 2,6-bispyrazolylpyridine based Fe(ii) complexes.
• Authors of publication: González-Prieto, Rodrigo; Fleury, Benoit; Schramm, Frank; Zoppellaro, Giorgio; Chandrasekar, Rajadurai; Fuhr, Olaf; Lebedkin, Sergei; Kappes, Manfred; Ruben, Mario
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 29
• Pages of publication: 7564 - 7570
• a: 15.18 ± 0.003 Å
• b: 8.3692 ± 0.0017 Å
• c: 36.505 ± 0.007 Å
• α: 90°
• β: 100.69 ± 0.03°
• γ: 90°
• Cell volume: 4557.3 ± 1.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No