Information card for entry 4001006

Structure parameters

• Formula: C28 H30 Fe N10 O2 S2
• Calculated formula: C28 H30 Fe N10 O2 S2
• SMILES: [Fe]123([n]4ccccc4Nc4cccc(c5cccc([n]25)Nc2cccc[n]32)[n]14)(N=C=S)N=C=S.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Influence of Sample Preparation, Temperature, Light, and Pressure on the Two-Step Spin Crossover Mononuclear Compound [Fe(bapbpy)(NCS)2]
• Authors of publication: Bonnet, Sylvestre; Molnár, Gábor; Sanchez Costa, José; Siegler, Maxime A.; Spek, Anthony L.; Bousseksou, Azedine; Fu, Wen-Tian; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 1123
• a: 8.8298 ± 0.0008 Å
• b: 12.2817 ± 0.0004 Å
• c: 14.3159 ± 0.0005 Å
• α: 91.086 ± 0.002°
• β: 103.967 ± 0.002°
• γ: 95.266 ± 0.002°
• Cell volume: 1498.87 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No