Information card for entry 7232395

Structure parameters

• Formula: C12 H11 Cl N2 O3
• Calculated formula: C12 H11 Cl N2 O3
• Title of publication: Water-assisted ground state intra-molecular proton transfer in 2,5-dihydroxy-substituted azobenzenes: experimental and computational studies
• Authors of publication: Das, Dhiraj; Roy Choudhury, Angshuman
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 2373
• a: 3.9592 ± 0.0002 Å
• b: 13.8353 ± 0.0007 Å
• c: 22.1033 ± 0.0011 Å
• α: 90°
• β: 93.241 ± 0.005°
• γ: 90°
• Cell volume: 1208.81 ± 0.11 ų
• Cell temperature: 298 ± 0.2 K
• Ambient diffraction temperature: 298 ± 0.2 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: 0.0757
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No