Information card for entry 7016632

Structure parameters

• Formula: C40 H36 Fe2 N12 S4
• Calculated formula: C40 H36 Fe2 N12 S4
• SMILES: [Fe]12([n]3c(cccc3)C[NH]1Cc1[n]2cccc1)([n]1ccc(cc1)/C=C/c1cc[n]([Fe]23([n]4ccccc4C[NH]2Cc2[n]3cccc2)(N=C=S)N=C=S)cc1)(N=C=S)N=C=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: 17.084 ± 0.005 Å
• b: 16.804 ± 0.005 Å
• c: 16.316 ± 0.005 Å
• α: 90°
• β: 106.911 ± 0.005°
• γ: 90°
• Cell volume: 4481 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2297
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections: 0.3065
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.3065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0625
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No