Information card for entry 2022109

Structure parameters

• Chemical name: 2-{(2<i>E</i>)-1-Methyl-2-[(1-methyl-1<i>H</i>-imidazol-2-yl)methylidene]hydrazinyl}-1<i>H</i>-benzimidazole hydrate
• Formula: C13 H16.5 N6 O1.25
• Calculated formula: C13 H16.5 N6 O1.25
• SMILES: n1c([nH]c2ccccc12)N(C)/N=C/c1n(C)ccn1.O.O
• Title of publication: Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded ligands
• Authors of publication: Bocian, Aleksandra; Gorczyński, Adam; Marcinkowski, Dawid; Dutkiewicz, Grzegorz; Patroniak, Violetta; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• Pages of publication: 367 - 374
• a: 9.1836 ± 0.0003 Å
• b: 16.5814 ± 0.0004 Å
• c: 20.8041 ± 0.0006 Å
• α: 106.76 ± 0.002°
• β: 97.854 ± 0.002°
• γ: 103.408 ± 0.002°
• Cell volume: 2879.43 ± 0.15 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes