Information card for entry 1513131

Structure parameters

• Formula: C19 H32 B2 O4
• Calculated formula: C19 H32 B2 O4
• SMILES: CC1(C)C(=CC=C1B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
• 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: 34.026 ± 0.005 Å
• b: 18.078 ± 0.002 Å
• c: 6.8131 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4190.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No