Information card for entry 4340996

Structure parameters

• Chemical name: Bis[di(pyrazol-1-yl)dihydridoborate][dipyrido[3,2-a:2'3'-c]benzo[i]phenazine]- iron(II) sesqui-toluene hemi-n-hexane solvate
• Formula: C47.5 H47 B2 Fe N12
• Calculated formula: C45.1 H41.65 B2 Fe N12
• Title of publication: A homologous series of [Fe(H₂Bpz₂)₂(L)] spin-crossover complexes with annelated bipyridyl co-ligands.
• Authors of publication: Kulmaczewski, Rafal; Shepherd, Helena J.; Cespedes, Oscar; Halcrow, Malcolm A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9809 - 9817
• a: 12.4162 ± 0.0005 Å
• b: 12.6629 ± 0.0004 Å
• c: 15.4177 ± 0.0007 Å
• α: 72.835 ± 0.003°
• β: 73.802 ± 0.004°
• γ: 88.575 ± 0.003°
• Cell volume: 2219.77 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.2735
• Weighted residual factors for all reflections included in the refinement: 0.3106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No