Information card for entry 7032833

Structure parameters

• Formula: C34 H24 Br2 Fe N5 O3 S
• Calculated formula: C34 H24 Br2 Fe N5 O3 S
• SMILES: Brc1ccc2O[Fe]345(Oc6ccc(Br)cc6C=[N]4c4cccc6ccc[n]5c46)[N](=Cc2c1)c1cccc2ccc[n]3c12.[S-]C#N.OC
• 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: 10.1777 ± 0.0006 Å
• b: 12.7832 ± 0.0008 Å
• c: 25.5491 ± 0.0018 Å
• α: 76.095 ± 0.002°
• β: 79.175 ± 0.003°
• γ: 77.517 ± 0.002°
• Cell volume: 3117.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1406
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No