Information card for entry 1502280

Structure parameters

• Common name: Compound 1
• Formula: C30 H18
• Calculated formula: C30 H18
• SMILES: c12ccccc1cccc2C#Cc1ccccc1C#Cc1cccc2ccccc12
• Title of publication: Syntheses and reactivity of naphthalenyl-substituted arenediynes.
• Authors of publication: Korovina, Nadezhda V.; Chang, Michael L.; Nguyen, Trang T.; Fernandez, Ramiro; Walker, Heather J.; Olmstead, Marilyn M.; Gherman, Benjamin F.; Spence, John D.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 3660 - 3663
• a: 10.4374 ± 0.0004 Å
• b: 10.5171 ± 0.0004 Å
• c: 11.037 ± 0.0005 Å
• α: 104.297 ± 0.004°
• β: 97.447 ± 0.004°
• γ: 117.915 ± 0.004°
• Cell volume: 993.96 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No