Information card for entry 4501207

Structure parameters

• Formula: C21 H14 O2
• Calculated formula: C21 H14 O2
• SMILES: c1cccc2c1c(c1ccccc1c2c1ccccc1)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: 7.1691 ± 0.0005 Å
• b: 13.5819 ± 0.001 Å
• c: 30.767 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2995.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No