Information card for entry 7042842

Structure parameters

• Formula: C25 H18.5 Br Fe N5.5 O2 S
• Calculated formula: C25 H18.5 Br Fe N5.5 O2 S
• SMILES: [Fe]1234(SC(=N[N]2=Cc2c(O1)cccc2)N)[N](=Cc1c(O3)ccc(Br)c1)c1cccc2ccc[n]4c12.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: 12.456 ± 0.003 Å
• b: 13.824 ± 0.003 Å
• c: 16.723 ± 0.003 Å
• α: 102.95 ± 0.03°
• β: 98.81 ± 0.03°
• γ: 109.24 ± 0.03°
• Cell volume: 2567.7 ± 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: 0.1243
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No