Information card for entry 2023294

Structure parameters

• Chemical name: (2-Amino-1-methylbenzimidazole-κ<i>N</i>^3^)aquabis(4-oxopent-2-en-2-olato-κ^2^<i>O</i>,<i>O</i>')nickel(II) ethanol monosolvate
• Formula: C20 H31 N3 Ni O6
• Calculated formula: C20 H31 N3 Ni O6
• SMILES: [Ni]12([O]=C(C)C=C(O1)C)(OC(=CC(=[O]2)C)C)([OH2])[n]1c2c(n(c1N)C)cccc2.OCC
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of (2-amino-1-methylbenzimidazole-κN 3)aquabis(4-oxopent-2-en-2-olato-κ2 O,O′)nickel(II) ethanol monosolvate
• Authors of publication: Siddikova, Kyzlarkhan; Sardor, Murodov; Tojiboyev, Akmaljon; Kadirova, Zukhra; Ashurov, Jamshid; Daminova, Shahlo
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1186 - 1189
• a: 10.6348 ± 0.0003 Å
• b: 11.139 ± 0.0004 Å
• c: 11.7989 ± 0.0003 Å
• α: 72.392 ± 0.003°
• β: 64.047 ± 0.003°
• γ: 75.829 ± 0.003°
• Cell volume: 1187.52 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No