Information card for entry 7033154

Structure parameters

• Formula: C34 H28 Br2 Fe N5 O7
• Calculated formula: C34 H28 Br2 Fe N5 O7
• SMILES: [Fe]1234(Oc5c(C=[N]4c4cccc6c4[n]1ccc6)cc(Br)cc5)[N](=Cc1c(ccc(c1)Br)O3)c1cccc3c1[n]2ccc3.O=N(=O)[O-].OC.OC
• Title of publication: Abrupt two-step and symmetry breaking spin crossover in an iron(iii) complex: an exceptionally wide [LS-HS] plateau.
• Authors of publication: Harding, David J.; Phonsri, Wasinee; Harding, Phimphaka; Murray, Keith S.; Moubaraki, Boujemaa; Jameson, Guy N. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 34
• Pages of publication: 15079 - 15082
• a: 12.1319 ± 0.0006 Å
• b: 12.1588 ± 0.0008 Å
• c: 12.5189 ± 0.0008 Å
• α: 82.798 ± 0.002°
• β: 69.275 ± 0.002°
• γ: 68.558 ± 0.002°
• Cell volume: 1607.6 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No