Information card for entry 7042844

Structure parameters

• Common name: [Fe(qsal-I)(thsa)]
• Formula: C24 H17 Fe I N5 O2 S
• Calculated formula: C24 H17 Fe I N5 O2 S
• SMILES: Ic1cc2C=[N]3[Fe]45(SC(=N[N]5=Cc5c(O4)cccc5)N)(Oc2cc1)[n]1c2c3cccc2ccc1
• Title of publication: Heteroleptic Iron(III) Schiff Base Spin Crossover Complexes; Halogen Substitution, Solvent Loss and Crystallite Size Effects
• Authors of publication: Murray, Keith S.; Phonsri, Wasinee; Macedo, David; Davies, Casey G.; Jameson, Guy N. L.; Moubaraki, Boujemaa
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.593 ± 0.0017 Å
• b: 17.495 ± 0.004 Å
• c: 15.888 ± 0.003 Å
• α: 90°
• β: 105.27 ± 0.03°
• γ: 90°
• Cell volume: 2304.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No