Information card for entry 7705825

Structure parameters

• Formula: C84 H82 F6 Fe N10 O6 S2
• Calculated formula: C84 H82 F6 Fe N10 O6 S2
• SMILES: c12c3cccc4c5[n](c6c(cccc6)n5Cc5ccc(cc5)C(C)(C)C)[Fe]56([n]1c1c(cccc1)n2Cc1ccc(cc1)C(C)(C)C)([n]34)[n]1c(c2cccc(c3[n]6c4c(cccc4)n3Cc3ccc(cc3)C(C)(C)C)[n]52)n(c2ccccc12)Cc1ccc(cc1)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• 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: 14.4248 ± 0.0004 Å
• b: 19.6746 ± 0.0004 Å
• c: 28.0978 ± 0.0007 Å
• α: 90°
• β: 104.386 ± 0.002°
• γ: 90°
• Cell volume: 7724.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.2914
• Residual factor for significantly intense reflections: 0.2418
• Weighted residual factors for significantly intense reflections: 0.6194
• Weighted residual factors for all reflections included in the refinement: 0.6262
• Goodness-of-fit parameter for all reflections included in the refinement: 2.224
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No