Information card for entry 7033160

Structure parameters

• Formula: C34 H28 Br2 Fe N5 O7
• Calculated formula: C34 H28 Br2 Fe N5 O7
• SMILES: Brc1cc2C=[N]3[Fe]45(Oc2cc1)(Oc1c(cc(Br)cc1)C=[N]5c1c2[n]4cccc2ccc1)[n]1c2c3cccc2ccc1.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: 12.6135 ± 0.0011 Å
• b: 13.7534 ± 0.0013 Å
• c: 19.9632 ± 0.0015 Å
• α: 90.999 ± 0.004°
• β: 107.339 ± 0.004°
• γ: 100.541 ± 0.004°
• Cell volume: 3240.5 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No