Information card for entry 7062129

Structure parameters

• Formula: C19 H15 N5
• Calculated formula: C19 H15 N5
• SMILES: n1c(c2n(c3ccccc3n2)C)c(/N=N/c2ccccc2)ccc1
• 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: 8.0886 ± 0.0002 Å
• b: 14.0373 ± 0.0004 Å
• c: 13.5453 ± 0.0004 Å
• α: 90°
• β: 96.285 ± 0.002°
• γ: 90°
• Cell volume: 1528.72 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.0396
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No