Information card for entry 7004000

Structure parameters

• Common name: (1,8-Bis(salicylaldiminato)-3,6-diazaoctane)iron(iii) tetraphenylborate hemi-acetone solvate
• Chemical name: [1,8-Bis(salicylaldiminato)-3,6-diazaoctane]iron(III) tetraphenylborate hemi-acetone solvate
• Formula: C45.5 H47 B Fe N4 O2.5
• Calculated formula: C45.5 H47 B Fe N4 O2.5
• 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: 25.977 ± 0.002 Å
• b: 10.8833 ± 0.0012 Å
• c: 28.562 ± 0.003 Å
• α: 90°
• β: 103.321 ± 0.005°
• γ: 90°
• Cell volume: 7857.7 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No