Information card for entry 1502281

Structure parameters

• Common name: Compound 5a
• Formula: C61 H38 Cl2
• Calculated formula: C61 H38 Cl2
• SMILES: c12ccccc1C1=C(c3cccc4ccccc34)[C@@]3([C@H]1C=Cc1ccccc31)C#Cc1ccccc1C1=C([C@@]3([C@H]1C=Cc1ccccc31)C#C2)c1cccc2ccccc12.ClCCl.c12ccccc1C1=C(c3cccc4ccccc34)[C@]3([C@@H]1C=Cc1ccccc31)C#Cc1ccccc1C1=C([C@]3([C@@H]1C=Cc1ccccc31)C#C2)c1cccc2ccccc12.ClCCl
• 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: 10.0288 ± 0.0004 Å
• b: 15.9042 ± 0.0006 Å
• c: 15.9492 ± 0.0006 Å
• α: 115.647 ± 0.002°
• β: 107.906 ± 0.002°
• γ: 91.763 ± 0.002°
• Cell volume: 2142.01 ± 0.15 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No