Information card for entry 7016628

Structure parameters

• Formula: C42 H44 Fe2 N12 O2 S4
• Calculated formula: C42 H44 Fe2 N12 O2 S4
• SMILES: C(=N[Fe]12(N=C=S)([n]3ccccc3C[NH]1Cc1[n]2cccc1)[n]1ccc(cc1)/C=C/c1cc[n](cc1)[Fe]12(N=C=S)(N=C=S)[n]3ccccc3C[NH]1Cc1[n]2cccc1)=S.OC.OC
• Title of publication: Spin crossover and polymorphism in a family of 1,2-bis(4-pyridyl)ethene-bridged binuclear iron(ii) complexes. A key role of structural distortions.
• Authors of publication: Matouzenko, Galina S.; Jeanneau, Erwann; Yu Verat, Alexander; Bousseksou, Azzedine
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 37
• Pages of publication: 9608 - 9618
• a: 10.305 ± 0.001 Å
• b: 16.467 ± 0.002 Å
• c: 14.043 ± 0.001 Å
• α: 90°
• β: 96.612 ± 0.009°
• γ: 90°
• Cell volume: 2367.1 ± 0.4 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 6
• 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: 0.0942
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections: 0.2112
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No