Information card for entry 7042841

Structure parameters

• Chemical name: [Fe(qsal-Cl)(thsa)]
• Formula: C24 H17 Cl Fe N5 O2 S
• Calculated formula: C24 H17 Cl Fe N5 O2 S
• SMILES: [Fe]1234(SC(=N[N]2=Cc2ccccc2O1)N)[N](c1cccc2c1[n]4ccc2)=Cc1c(O3)ccc(Cl)c1
• 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: 12.28 ± 0.003 Å
• b: 13.869 ± 0.003 Å
• c: 16.607 ± 0.003 Å
• α: 103.4 ± 0.03°
• β: 99.34 ± 0.03°
• γ: 108.56 ± 0.03°
• Cell volume: 2521.4 ± 1.2 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: 0.0881
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No