Information card for entry 7705830

Structure parameters

• Formula: C98 H114 B2 F8 Fe N10
• Calculated formula: C98 H114 B2 F8 Fe N10
• SMILES: [Fe]1234([n]5c(n(c6ccccc56)Cc5cc(cc(c5)C(C)(C)C)C(C)(C)C)c5cccc(c6[n]1c1c(n6Cc6cc(cc(c6)C(C)(C)C)C(C)(C)C)cccc1)[n]45)[n]1c(n(c4ccccc14)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1[n]2c(ccc1)c1[n]3c2c(n1Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)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: 14.8365 ± 0.0002 Å
• b: 18.3 ± 0.0002 Å
• c: 19.4293 ± 0.0003 Å
• α: 67.566 ± 0.001°
• β: 83.778 ± 0.001°
• γ: 72.036 ± 0.001°
• Cell volume: 4638.02 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1439
• Residual factor for significantly intense reflections: 0.1318
• Weighted residual factors for significantly intense reflections: 0.3832
• Weighted residual factors for all reflections included in the refinement: 0.3986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.789
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No