Information card for entry 4341001

Structure parameters

• Chemical name: Bis[di(pyrazol-1-yl)dihydridoborate][1,4,8,9-tetraaza-triphenylene]- iron(II) di-[1,4,8,9-tetraaza-triphenylene] solvate
• Formula: C54 H40 B2 Fe N20
• Calculated formula: C54 H40 B2 Fe N20
• SMILES: c12c(cccn2)c2c(c3c1nccc3)nccn2.[Fe]123([n]4cccn4[BH2]n4[n]1ccc4)([n]1cccn1[BH2]n1[n]2ccc1)[n]1c2c4c(ccc[n]34)c3c(c2ccc1)nccn3.c12c(cccn2)c2c(c3c1nccc3)nccn2
• 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: 26.2962 ± 0.0018 Å
• b: 13.9778 ± 0.0007 Å
• c: 14.9991 ± 0.0009 Å
• α: 90°
• β: 119.063 ± 0.005°
• γ: 90°
• Cell volume: 4818.9 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1033
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No