Information card for entry 7040268

Structure parameters

• Chemical name: SCO221
• Formula: C18 H21 B2 F8 Fe N7 S3
• Calculated formula: C18 H21 B2 F8 Fe N7 S3
• SMILES: [Fe]12345[n]6c(scc6)C=[N]1CCN(CC[N]3=Cc1scc[n]21)CC[N]5=Cc1scc[n]41.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Thiazolylimines as novel ligand-systems for spin-crossover centred near room temperature.
• Authors of publication: Struch, N.; Wagner, N.; Schnakenburg, G.; Weisbarth, R.; Klos, S.; Beck, J.; Lützen, A
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14023 - 14029
• a: 16.356 ± 0.002 Å
• b: 9.0081 ± 0.001 Å
• c: 17.826 ± 0.002 Å
• α: 90°
• β: 95.41 ± 0.007°
• γ: 90°
• Cell volume: 2614.7 ± 0.5 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No