Information card for entry 7003997

Structure parameters

• Common name: (1,8-Bis(2-hydroxy-1-naphthaldiminato)-3,6- diazaoctane)iron(iii) hexafluorophosphate diethylether solvate
• Chemical name: [1,8-Bis(2-hydroxy-1-naphthaldiminato)-3,6-diazaoctane]iron(III) hexafluorophosphate diethylether solvate
• Formula: C32 H38 F6 Fe N4 O3 P
• Calculated formula: C32 H38 F6 Fe N4 O3 P
• SMILES: [Fe]12345[N](CC[NH]1CC[NH]2CC[N]3=Cc1c(ccc2c1cccc2)O5)=Cc1c(ccc2c1cccc2)O4.[P](F)(F)(F)(F)(F)[F-].CCOCC
• 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: 14.1874 ± 0.0012 Å
• b: 15.7976 ± 0.0013 Å
• c: 29.091 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6520.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No