Information card for entry 4341018

Structure parameters

• Chemical name: Bis[di(pyrazol-1-yl)dihydridoborate][dipyrido[3,2-a:2',3'-c]- (6,7,8,9-tetrahydro)phenazine] iron(II) di-isopropylether solvate
• Formula: C36 H44 B2 Fe N12 O
• Calculated formula: C30 H30 B2 Fe N12
• SMILES: [BH2]1n2ccc[n]2[Fe]23([n]4n1ccc4)([n]1c4c(ccc1)c1nc5CCCCc5nc1c1c4[n]3ccc1)[n]1cccn1[BH2]n1[n]2ccc1
• 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: 33.5926 ± 0.0007 Å
• b: 33.5926 ± 0.0007 Å
• c: 14.4627 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16320.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.2851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No