Information card for entry 2022108

Structure parameters

• Chemical name: 2-[(2<i>E</i>)-2-(1<i>H</i>-Imidazol-2-ylmethylidene)-1-methylhydrazinyl]-1<i>H</i>-benzimidazole monohydrate
• Formula: C12 H14 N6 O
• Calculated formula: C12 H14 N6 O
• SMILES: n1c([nH]c2ccccc12)N(C)/N=C/c1[nH]ccn1.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: 8.2711 ± 0.0007 Å
• b: 14.0773 ± 0.0012 Å
• c: 22.2655 ± 0.0016 Å
• α: 90°
• β: 99.373 ± 0.008°
• γ: 90°
• Cell volume: 2557.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1007
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes