Information card for entry 7705831

Structure parameters

• Formula: C69 H69 B2 F8 Fe N9
• Calculated formula: C69 H69 B2 F8 Fe N9
• SMILES: [Fe]123([n]4c5c(n(c4c4[n]1cccc4)Cc1ccc(cc1)C(C)(C)C)cccc5)([n]1c(n(Cc4ccc(cc4)C(C)(C)C)c4c1cccc4)c1[n]2cccc1)[n]1c2c(n(c1c1[n]3cccc1)Cc1ccc(C(C)(C)C)cc1)cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Low-spin and spin-crossover iron(II) complexes with pyridyl-benzimidazole ligands: synthesis, and structural, magnetic and solution study.
• Authors of publication: Brachňaková, Barbora; Adamko KoŽíšková, Júlia; KoŽíšek, Jozef; Melníková, Eva; Gál, Miroslav; Herchel, Radovan; Dubaj, Tibor; Šalitroš, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 48
• Pages of publication: 17786 - 17795
• a: 24.133 ± 0.0006 Å
• b: 15.2696 ± 0.0003 Å
• c: 39.7635 ± 0.0011 Å
• α: 90°
• β: 104.172 ± 0.002°
• γ: 90°
• Cell volume: 14206.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2209
• Residual factor for significantly intense reflections: 0.1224
• Weighted residual factors for significantly intense reflections: 0.3698
• Weighted residual factors for all reflections included in the refinement: 0.4296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No