Information card for entry 1552723

Structure parameters

• Formula: C16 H12 O
• Calculated formula: C16 H12 O
• SMILES: c1(c2ccccc2cc2ccccc12)C(=O)C
• Title of publication: Decoding the Curious Tale of Atypical Intersystem Crossing Dynamics in Regioisomeric Acetylanthracenes.
• Authors of publication: Philip, Abbey M.; Gudem, Mahesh; Sebastian, Ebin; Hariharan, Mahesh
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 29
• Pages of publication: 6105 - 6112
• a: 8.3193 ± 0.0003 Å
• b: 16.3409 ± 0.0006 Å
• c: 9.4115 ± 0.0004 Å
• α: 90°
• β: 113.866 ± 0.002°
• γ: 90°
• Cell volume: 1170.04 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No