Information card for entry 4341008

Structure parameters

• Chemical name: Bis[di(pyrazol-1-yl)dihydridoborate][1,4,8,9-tetraaza-triphenylene]- iron(II) di-toluene solvate
• Formula: C40 H40 B2 Fe N12
• Calculated formula: C40 H39 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: 13.61 ± 0.003 Å
• b: 22.354 ± 0.005 Å
• c: 13.472 ± 0.004 Å
• α: 90°
• β: 111.87 ± 0.03°
• γ: 90°
• Cell volume: 3803.7 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1503
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.2466
• Weighted residual factors for all reflections included in the refinement: 0.2939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No