Information card for entry 7705827

Structure parameters

• Formula: C100 H122 Cl2 Fe N10 O10
• Calculated formula: C100 H122 Cl2 Fe N10 O10
• SMILES: [Fe]1234([n]5c(c6[n]2c2c(n6Cc6cc(C(C)(C)C)cc(c6)C(C)(C)C)cccc2)cccc5c2[n]1c1c(n2Cc2cc(C(C)(C)C)cc(c2)C(C)(C)C)cccc1)[n]1c(c2[n]3c3c(n2Cc2cc(cc(c2)C(C)(C)C)C(C)(C)C)cccc3)cccc1c1n(c2c([n]41)cccc2)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.OCC
• 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: 19.4211 ± 0.0004 Å
• b: 28.6434 ± 0.0004 Å
• c: 18.6619 ± 0.0004 Å
• α: 90°
• β: 113.495 ± 0.001°
• γ: 90°
• Cell volume: 9520.7 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No