Information card for entry 7705826

Structure parameters

• Formula: C106 H132 F6 Fe N10 O9 S2
• Calculated formula: C106 H132 F6 Fe N10 O9 S2
• SMILES: [Fe]1234([n]5c(c6[n]3c3c(n6Cc6cc(cc(C(C)(C)C)c6)C(C)(C)C)cccc3)cccc5c3[n]1c1c(n3Cc3cc(cc(C(C)(C)C)c3)C(C)(C)C)cccc1)[n]1c(n(c3c1cccc3)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1[n]4c(c3[n]2c2c(n3Cc3cc(cc(c3)C(C)(C)C)C(C)(C)C)cccc2)ccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.OCC.OCC.CCO
• 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: 14.2071 ± 0.0002 Å
• b: 15.9757 ± 0.0002 Å
• c: 25.0471 ± 0.0003 Å
• α: 85.317 ± 0.001°
• β: 89.534 ± 0.001°
• γ: 64.224 ± 0.001°
• Cell volume: 5099.79 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.143
• Residual factor for significantly intense reflections: 0.1378
• Weighted residual factors for significantly intense reflections: 0.4312
• Weighted residual factors for all reflections included in the refinement: 0.4349
• Goodness-of-fit parameter for all reflections included in the refinement: 2.038
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No