Information card for entry 7132186

Structure parameters

• Formula: C27 H21 N O3
• Calculated formula: C27 H21 N O3
• SMILES: OC(c1ccccc1)(c1ccccc1)C(=O)[O-].[nH+]1c2ccccc2cc2c1cccc2
• 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: 6.7453 ± 0.0002 Å
• b: 16.8984 ± 0.0003 Å
• c: 18.0463 ± 0.0004 Å
• α: 93.589 ± 0.002°
• β: 94.776 ± 0.002°
• γ: 99.891 ± 0.002°
• Cell volume: 2013.19 ± 0.08 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 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: 0.0652
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No