Information card for entry 7016630

Structure parameters

• Formula: C40 H36 Fe2 N12 S4
• Calculated formula: C40 H36 Fe2 N12 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
• 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: 20.759 ± 0.001 Å
• b: 12.2493 ± 0.0005 Å
• c: 19.3996 ± 0.0008 Å
• α: 90°
• β: 114.008 ± 0.002°
• γ: 90°
• Cell volume: 4506.2 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.0853
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections: 0.2128
• Weighted residual factors for significantly intense reflections: 0.1964
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0645
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No