Information card for entry 7042839

Structure parameters

• Common name: [Fe(qsal-Br)(thsa)]MeCN
• Formula: C26 H20 Br Fe N6 O2 S
• Calculated formula: C26 H20 Br Fe N6 O2 S
• SMILES: Brc1cc2c(O[Fe]345(SC(=N[N]4=Cc4c(O3)cccc4)N)[N](=C2)c2c3[n]5cccc3ccc2)cc1.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: 12.438 ± 0.003 Å
• b: 13.804 ± 0.003 Å
• c: 16.809 ± 0.003 Å
• α: 102.88 ± 0.03°
• β: 98.96 ± 0.03°
• γ: 109.28 ± 0.03°
• Cell volume: 2571.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No