Information card for entry 7042843

Structure parameters

• Formula: C26 H20 Fe I N6 O2 S
• Calculated formula: C26 H20 Fe I N6 O2 S
• SMILES: Ic1ccc2O[Fe]345(SC(=N[N]5=Cc5c(O3)cccc5)N)[n]3c5c([N]4=Cc2c1)cccc5ccc3.N#CC
• 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: 8.599 ± 0.0017 Å
• b: 19.287 ± 0.004 Å
• c: 15.871 ± 0.003 Å
• α: 90°
• β: 105.59 ± 0.03°
• γ: 90°
• Cell volume: 2535.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1451
• Residual factor for significantly intense reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.3696
• Weighted residual factors for all reflections included in the refinement: 0.3791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No