Information card for entry 7062133

Structure parameters

• Formula: C36 H26 Cl2 Fe N10 O8
• Calculated formula: C36 H26 Cl2 Fe N10 O8
• SMILES: [Fe]1234([n]5c([nH]c6c5cccc6)c5[n]1c(N=[N]3c1ccccc1)ccc5)[n]1c3c([nH]c1c1[n]4c(N=[N]2c2ccccc2)ccc1)cccc3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Pyridyl-benzimidazole derivatives decorated with phenylazo substituents and their low-spin iron(ii) complexes: a study of the synthesis, structure and photoisomerization
• Authors of publication: Orvoš, Jakub; Fischer, Róbert; Brachňaková, Barbora; Pavlik, Ján; Moncoľ, Ján; Šagátová, Alexandra; Fronc, Marek; Kožíšek, Jozef; Routaboul, Lucie; Bousseksou, Azzedine; Šalitroš, Ivan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 1488 - 1497
• a: 13.2329 ± 0.0001 Å
• b: 16.5051 ± 0.0001 Å
• c: 17.5087 ± 0.0001 Å
• α: 90°
• β: 92.72 ± 0.001°
• γ: 90°
• Cell volume: 3819.77 ± 0.04 ų
• Cell temperature: 100 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: 0.0481
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No