Information card for entry 7132191

Structure parameters

• Formula: C19 H16 I N O3
• Calculated formula: C19 H16 I N O3
• SMILES: Ic1ccncc1.OC(=O)C(O)(c1ccccc1)c1ccccc1
• Title of publication: Exploiting benzilic acid as a modular template: controlling photoreactivity and solid to liquid transition during photodimerization.
• Authors of publication: Ahsan, Mollah Rohan; Singh, Lavanya; Varma, Harshit; Mukherjee, Arijit
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 6.4536 ± 0.0001 Å
• b: 8.3751 ± 0.0002 Å
• c: 16.1607 ± 0.0005 Å
• α: 83.149 ± 0.002°
• β: 86.845 ± 0.002°
• γ: 83.349 ± 0.002°
• Cell volume: 860.65 ± 0.04 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No