Information card for entry 4350364

Structure parameters

• Formula: C14 H16 Fe N6 S6
• Calculated formula: C14 H16 Fe N6 S6
• SMILES: [Fe]12([N]3=C(SCC3)C3SCC[N]1=3)([N]1=C(C3SCC[N]2=3)SCC1)(N=C=S)N=C=S
• Title of publication: Pressure effect and crystal structure reinvestigations on the spin crossover system: [Fe(bt)2(NCS)2] (bt = 2,2'-bithiazoline) polymorphs A and B.
• Authors of publication: Galet, Ana; Gaspar, Ana Belén; Muñoz, M Carmen; Levchenko, Georgii; Real, José Antonio
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9670 - 9679
• a: 8.524 ± 0.0004 Å
• b: 11.073 ± 0.0006 Å
• c: 12.53 ± 0.0008 Å
• α: 96.816 ± 0.003°
• β: 91.811 ± 0.003°
• γ: 106.256 ± 0.002°
• Cell volume: 1124.74 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1227
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No