Information card for entry 7232393

Structure parameters

• Formula: C16 H16 N4 O3
• Calculated formula: C16 H16 N4 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: 7.0323 ± 0.0003 Å
• b: 8.6204 ± 0.0004 Å
• c: 13.7182 ± 0.0006 Å
• α: 105.738 ± 0.002°
• β: 94.77 ± 0.002°
• γ: 103.82 ± 0.002°
• Cell volume: 767.47 ± 0.06 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0372
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No