Information card for entry 4131723

Structure parameters

• Formula: C34 H24
• Calculated formula: C34 H24
• SMILES: c1cc2c(cc1)c(c1c3ccc4c(ccc5c6c(c7ccccc7c(c6c45)C)C)c3c1c2C)C
• Title of publication: Regioselective Synthesis of [3]Naphthylenes and Tuning of Their Antiaromaticity.
• Authors of publication: Jin, Zexin; Teo, Yew Chin; Teat, Simon J.; Xia, Yan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 44
• Pages of publication: 15933 - 15939
• a: 7.8079 ± 0.0005 Å
• b: 5.2899 ± 0.0003 Å
• c: 26.0814 ± 0.0017 Å
• α: 90°
• β: 98.358 ± 0.002°
• γ: 90°
• Cell volume: 1065.8 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No