Information card for entry 7062127

Structure parameters

• Formula: C50 H36 B2 F8 Fe N14 O
• Calculated formula: C50 H36 B2 F8 Fe N14 O
• SMILES: [Fe]1234([n]5c([nH]c6ccccc56)c5[n]1c(cc(/N=N/c1ccccc1)c5)c1[n]2c2c([nH]1)cccc2)[n]1c([nH]c2ccccc12)c1[n]3c(cc(/N=N/c2ccccc2)c1)c1[n]4c2c([nH]1)cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].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: 12.1509 ± 0.0009 Å
• b: 12.4816 ± 0.0006 Å
• c: 16.36 ± 0.0008 Å
• α: 95.525 ± 0.004°
• β: 100.998 ± 0.005°
• γ: 106.255 ± 0.005°
• Cell volume: 2308.6 ± 0.2 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: 0.185
• Residual factor for significantly intense reflections: 0.1486
• Weighted residual factors for significantly intense reflections: 0.3858
• Weighted residual factors for all reflections included in the refinement: 0.4314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No