Information card for entry 7705829

Structure parameters

• Formula: C85 H88 Cl2 Fe N10 O9
• Calculated formula: C85 H88 Cl2 Fe N10 O9
• SMILES: [Fe]1234([n]5c(n(c6c5cccc6)Cc5ccc(cc5)C(C)(C)C)c5[n]4c(c4n(c6c([n]24)cccc6)Cc2ccc(cc2)C(C)(C)C)ccc5)[n]2c(n(c4c2cccc4)Cc2ccc(cc2)C(C)(C)C)c2[n]1c(c1n(c4c([n]31)cccc4)Cc1ccc(cc1)C(C)(C)C)ccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C
• 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: 21.5941 ± 0.0002 Å
• b: 16.9152 ± 0.0002 Å
• c: 22.182 ± 0.0002 Å
• α: 90°
• β: 107.76 ± 0.001°
• γ: 90°
• Cell volume: 7716.25 ± 0.14 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: 0.0924
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.2127
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No