Information card for entry 7003995

Structure parameters

• Common name: (1,8-Bis(5-methylsalicylaldiminato)-3,6-diazaoctane)iron(iii) hexafluorophosphate
• Chemical name: [1,8-Bis(5-methylsalicylaldiminato)-3,6-diazaoctane]iron(iii) hexafluorophosphate
• Formula: C22 H28 F6 Fe N4 O2 P
• Calculated formula: C22 H28 F6 Fe N4 O2 P
• SMILES: [Fe]12345[N](CC[NH]1CC[NH]2CC[N]3=Cc1c(ccc(c1)C)O5)=Cc1c(ccc(c1)C)O4.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The influence of ligand conformation on the thermal spin transitions in iron(iii) saltrien complexes
• Authors of publication: Pritchard, Ruth; Barrett, Simon A.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 24
• Pages of publication: 3159 - 3168
• a: 10.3752 ± 0.0009 Å
• b: 13.3931 ± 0.0011 Å
• c: 19.3373 ± 0.0017 Å
• α: 107.903 ± 0.004°
• β: 90.78 ± 0.004°
• γ: 101.238 ± 0.004°
• Cell volume: 2500.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No