Information card for entry 7701947

Structure parameters

• Formula: C42 H54 Fe N8 O2 S2
• Calculated formula: C42 H54 Fe N8 O2 S2
• Title of publication: Hysteretic thermal spin-crossover in heteroleptic Fe(ii) complexes using alkyl chain substituted 2,2′-dipyridylamine ligands
• Authors of publication: Geoghegan, Blaise L.; Phonsri, Wasinee; Horton, Peter N.; Orton, James B.; Coles, Simon J.; Murray, Keith S.; Cragg, Peter J.; Dymond, Marcus K.; Gass, Ian A.
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 15.9129 ± 0.0009 Å
• b: 8.2544 ± 0.0003 Å
• c: 17.5843 ± 0.0009 Å
• α: 90°
• β: 114.966 ± 0.007°
• γ: 90°
• Cell volume: 2093.9 ± 0.2 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No