Information card for entry 7248057

Structure parameters

• Formula: C16 H14 N6 O
• Calculated formula: C16 H14 N6 O
• 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: 6.6228 ± 0.0004 Å
• b: 10.0408 ± 0.0008 Å
• c: 22.0134 ± 0.0016 Å
• α: 90°
• β: 94.015 ± 0.005°
• γ: 90°
• Cell volume: 1460.26 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.1003
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No