Information card for entry 7103506

Structure parameters

• Formula: C22 H16 Fe N8 S2
• Calculated formula: C22 H16 Fe N8 S2
• SMILES: [Fe]123([n]4ccccc4Nc4cccc(c5cccc([n]25)Nc2cccc[n]32)[n]14)(N=C=S)N=C=S
• Title of publication: A two-step spin crossover mononuclear iron(II) complex with a [HS-LS-LS] intermediate phase.
• Authors of publication: Bonnet, Sylvestre; Siegler, Maxime A; Costa, José Sánchez; Molnár, Gábor; Bousseksou, Azzedine; Spek, Anthony L; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 43
• Pages of publication: 5619 - 5621
• a: 15.7337 ± 0.0007 Å
• b: 10.5731 ± 0.0006 Å
• c: 14.1664 ± 0.0006 Å
• α: 93.971 ± 0.004°
• β: 116.104 ± 0.003°
• γ: 90.375 ± 0.005°
• Cell volume: 2109.37 ± 0.18 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: C -1
• Hall space group symbol: -P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No