Information card for entry 4340991

Structure parameters

• Chemical name: Bis[di(pyrazol-1-yl)dihydridoborate][dipyrido[3,2-a:2'3'-c]benzo[i]phenazine]- iron(II)
• Formula: C34 H28 B2 Fe N12
• Calculated formula: C34 H28 B2 Fe N12
• SMILES: [Fe]123([n]4n([BH2]n5[n]1ccc5)ccc4)([n]1n([BH2]n4[n]2ccc4)ccc1)[n]1c2c(ccc1)c1c(c4c2[n]3ccc4)nc2c(n1)cc1c(c2)cccc1
• 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: 9.2401 ± 0.0006 Å
• b: 11.2022 ± 0.0008 Å
• c: 16.0929 ± 0.001 Å
• α: 75.937 ± 0.006°
• β: 82.685 ± 0.005°
• γ: 87.501 ± 0.005°
• Cell volume: 1602.55 ± 0.19 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: 0.0666
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No