Information card for entry 7232396

Structure parameters

• Formula: C13 H9 N3 O2
• Calculated formula: C13 H9 N3 O2
• 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: 10.0695 ± 0.0011 Å
• b: 4.478 ± 0.0005 Å
• c: 23.887 ± 0.003 Å
• α: 90°
• β: 92.333 ± 0.003°
• γ: 90°
• Cell volume: 1076.2 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0782
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No