Information card for entry 7239650

Structure parameters

• Formula: C12 H14 Cl N3 O2
• Calculated formula: C12 H14 Cl N3 O2
• Title of publication: Role of substituents on resonance assisted hydrogen bonding vs. intermolecular hydrogen bonding
• Authors of publication: Gurbanov, Atash V.; Kuznetsov, Maxim L.; Demukhamedova, Svetlana D.; Alieva, Irada N.; Godjaev, Niftali M.; Zubkov, Fedor I.; Mahmudov, Kamran T.; Pombeiro, Armando J. L.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 4
• Pages of publication: 628 - 633
• a: 17.998 ± 0.002 Å
• b: 7.5198 ± 0.0009 Å
• c: 18.74 ± 0.002 Å
• α: 90°
• β: 97.185 ± 0.003°
• γ: 90°
• Cell volume: 2516.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0691
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No