Information card for entry 7715949

Structure parameters

• Formula: C34 H37 Cl2 Fe N13 O9
• Calculated formula: C34 H37 Cl2 Fe N13 O9
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[n]12c(C=[N]3CCN4CC[N]5=Cc6[n](cn(c7ccncc7)c6)[Fe]6235[N](=Cc2n6c[n+](c3ccncc3)c2)CC4)cn(c2ccncc2)c1.OC
• Title of publication: Spin crossover of a Fe(II) mononuclear complex induced by intermolecular factors involving chloride and solvent ordering.
• Authors of publication: Zhang, Kenneth; Wallis, Matthew J.; Craze, Alexander R.; Hayami, Shinya; Min, Hyunsung; Fanna, Daniel J.; Bhadbhade, Mohan M.; Tian, Ruoming; Marjo, Christopher E.; Lindoy, Leonard F.; Li, Feng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 14144 - 14152
• a: 11.651 ± 0.002 Å
• b: 15.699 ± 0.003 Å
• c: 21.229 ± 0.004 Å
• α: 90°
• β: 92.15 ± 0.03°
• γ: 90°
• Cell volume: 3880.2 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0325
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No