Information card for entry 1513130

Structure parameters

• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: CC1(C)C(=CC=C1c1ccco1)c1ccco1
• Title of publication: Decreasing Aromaticity in π-Conjugated Materials: Efficient Synthesis and Electronic Structure Identification of Cyclopentadiene-Containing Systems
• Authors of publication: Chen, Lei; Mahmoud, Sufian M.; Yin, Xiaodong; Lalancette, Roger A.; Pietrangelo, Agostino
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 5970
• a: 16.7078 ± 0.0013 Å
• b: 7.0015 ± 0.0005 Å
• c: 20.3649 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2382.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No