Information card for entry 7032832

Structure parameters

• Formula: C34 H24 Cl2 Fe N5 O3 S
• Calculated formula: C34 H24 Cl2 Fe N5 O3 S
• SMILES: [Fe]1234(Oc5c(C=[N]2c2cccc6ccc[n]1c26)cc(Cl)cc5)Oc1c(C=[N]4c2cccc4ccc[n]3c24)cc(Cl)cc1.[S-]C#N.CO
• Title of publication: Stepped spin crossover in Fe(iii) halogen substituted quinolylsalicylaldimine complexes.
• Authors of publication: Phonsri, Wasinee; Harding, David J.; Harding, Phimphaka; Murray, Keith S.; Moubaraki, Boujemaa; Gass, Ian A.; Cashion, John D.; Jameson, Guy N. L.; Adams, Harry
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 46
• Pages of publication: 17509 - 17518
• a: 10.0244 ± 0.0012 Å
• b: 12.1032 ± 0.0014 Å
• c: 13.0961 ± 0.0016 Å
• α: 105.652 ± 0.007°
• β: 97.91 ± 0.008°
• γ: 98.813 ± 0.007°
• Cell volume: 1485 ± 0.3 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: 0.1829
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No