Information card for entry 7062131

Structure parameters

• Formula: C38 H36 B2 F8 Fe N10 O4
• Calculated formula: C38 H36 B2 F8 Fe N10 O4
• SMILES: [Fe]1234([n]5c(N=[N]3c3ccccc3)cccc5c3n2c2ccccc2n3)[N](=Nc2[n]4c(c3n1c1c(n3)cccc1)ccc2)c1ccccc1.[B](F)(F)(F)[F-].O.O.[B](F)(F)(F)[F-].OCC.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: 12.3214 ± 0.0006 Å
• b: 15.2951 ± 0.0008 Å
• c: 21.4537 ± 0.0011 Å
• α: 90°
• β: 96.579 ± 0.002°
• γ: 90°
• Cell volume: 4016.5 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No