Information card for entry 4501206

Structure parameters

• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: c1cccc2c1c(c1ccccc1c2C)C(=O)O
• Title of publication: Crystal Structures and Photophysical Properties of 9-Anthracene Carboxylic Acid Derivatives for Photomechanical Applications
• Authors of publication: Zhu, Lingyan; Al-Kaysi, Rabih O.; Dillon, Robert J.; Tham, Fook S.; Bardeen, Christopher J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 4975
• a: 8.5743 ± 0.0003 Å
• b: 8.2539 ± 0.0003 Å
• c: 16.4805 ± 0.0006 Å
• α: 90°
• β: 94.9243 ± 0.0005°
• γ: 90°
• Cell volume: 1162.04 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No