Information card for entry 7248058

Structure parameters

• Formula: C16 H14 N6 O
• Calculated formula: C16 H14 N6 O
• SMILES: O(c1c(n2nnc(c3nc4ccccc4[nH]3)c2N)cccc1)C
• Title of publication: Use of quantum chemical methods to study concomitant polymorphs of a new benzimidazole-1,2,3-triazole hybrid compound
• Authors of publication: Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Dyakonenko, Viktoriya V.; Shyshkina, Mariia O.; Kovalenko, Sergiy M.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 1481 - 1493
• a: 5.3231 ± 0.0009 Å
• b: 11.4404 ± 0.0019 Å
• c: 12.235 ± 0.002 Å
• α: 73.954 ± 0.015°
• β: 81.185 ± 0.014°
• γ: 89.683 ± 0.014°
• Cell volume: 707.1 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1126
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No