Information card for entry 7118437

Structure parameters

• Common name: [Fe(3MeO-SalEen)(thsa)]
• Formula: C20 H24 Fe N5 O3 S
• Calculated formula: C20 H24 Fe N5 O3 S
• SMILES: [Fe]1234(SC(=N[N]1=Cc1ccccc1O2)N)Oc1c(OC)cccc1C=[N]4CC[NH]3CC
• Title of publication: Ligand effects in a heteroleptic bis-tridentate iron(iii) spin crossover complex showing a very high T1/2 value.
• Authors of publication: Phonsri, Wasinee; Martinez, Victor; Davies, Casey G.; Jameson, Guy N. L.; Moubaraki, Boujemaa; Murray, Keith S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1443 - 1446
• a: 8.394 ± 0.0017 Å
• b: 9.35 ± 0.0019 Å
• c: 13.675 ± 0.003 Å
• α: 82.26 ± 0.03°
• β: 73.44 ± 0.03°
• γ: 82.14 ± 0.03°
• Cell volume: 1013.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No