Information card for entry 7103504

Structure parameters

• Formula: C22 H16 Fe N8 S2
• Calculated formula: C22 H16 Fe N8 S2
• SMILES: c1cccc2[n]1[Fe]13([n]4c(cccc4c4cccc(Nc5cccc[n]15)[n]34)N2)(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: 15.9263 ± 0.0004 Å
• b: 10.9683 ± 0.0004 Å
• c: 14.2723 ± 0.0003 Å
• α: 90°
• β: 117.457 ± 0.001°
• γ: 90°
• Cell volume: 2212.31 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0412
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No