Information card for entry 7248416

Structure parameters

• Formula: C28 H19 Br O2
• Calculated formula: C28 H19 Br O2
• SMILES: c12c(c(cc(c1ccc1ccc3ccc4ccc5ccccc5c4c3c21)OC)Br)OC
• Title of publication: Keto–enol equilibrium: stable tautomers of ortho-, meta-, and para-hydroquinones in large aromatics
• Authors of publication: Silber, Vincent; Gourlaouen, Christophe; Ruppert, Romain
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 11969 - 11976
• a: 14.6897 ± 0.0005 Å
• b: 14.0457 ± 0.0006 Å
• c: 20.6528 ± 0.0007 Å
• α: 90°
• β: 104.441 ± 0.001°
• γ: 90°
• Cell volume: 4126.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No