Information card for entry 7714090

Structure parameters

• Chemical name: Bis[2,6-Bis(imidazo[1,2-a]pyrimidin-2-yl)pyridine]iron(II)ditetrafluoroborate acetone solvate
• Formula: C37 H28 B2 F8 Fe N14 O
• Calculated formula: C37 H28 B2 F8 Fe N14 O
• SMILES: [Fe]1234([n]5c(cccc5c5[n]2c2ncccn2c5)c2[n]1c1ncccn1c2)[n]1c(cccc1c1[n]4c2ncccn2c1)c1[n]3c2ncccn2c1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: Iron(II) Complexes of 2,6-Bis(imidazo[1,2‑a]pyridin-2-yl)pyridine and Related Ligands with Annelated Distal Heterocyclic Donors
• Authors of publication: Kulmaczewski, Rafal; Halcrow, Malcolm
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 13.2776 ± 0.0003 Å
• b: 13.2858 ± 0.0004 Å
• c: 13.6211 ± 0.0003 Å
• α: 102.783 ± 0.002°
• β: 101.448 ± 0.002°
• γ: 117.943 ± 0.003°
• Cell volume: 1938.57 ± 0.12 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No