Information card for entry 4341009

Structure parameters

• Chemical name: Bis[di(pyrazol-1-yl)dihydridoborate][1,4,8,9-tetraaza-triphenylene]- iron(II) hemi-[1,4,8,9-tetraaza-triphenylene] solvate
• Formula: C66 H56 B4 Fe2 N28
• Calculated formula: C66 H56 B4 Fe2 N28
• SMILES: [Fe]123([n]4n([BH2]n5[n]1ccc5)ccc4)([n]1n([BH2]n4[n]2ccc4)ccc1)[n]1c2c(ccc1)c1c(c4c2[n]3ccc4)nccn1.[Fe]123([n]4n([BH2]n5[n]1ccc5)ccc4)([n]1n([BH2]n4[n]2ccc4)ccc1)[n]1c2c(ccc1)c1c(c4c2[n]3ccc4)nccn1.n1c2c(ccc1)c1c(c3c2nccc3)nccn1
• 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: 10.6128 ± 0.0005 Å
• b: 16.4464 ± 0.001 Å
• c: 18.9257 ± 0.0012 Å
• α: 84.728 ± 0.005°
• β: 87.421 ± 0.005°
• γ: 74.223 ± 0.005°
• Cell volume: 3164.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1529
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No