Information card for entry 7118939

Structure parameters

• Chemical name: IP60precipitado
• Formula: C50 H32 O2
• Calculated formula: C50 H32 O2
• SMILES: c12c(ccc3ccc4c(c13)[C@@]1(c3ccccc3[C@]4(O1)c1ccccc1)c1ccccc1)[C@]1(c3c([C@@]2(O1)c1ccccc1)cccc3)c1ccccc1.c12c(ccc3ccc4c(c13)[C@]1(c3ccccc3[C@@]4(O1)c1ccccc1)c1ccccc1)[C@@]1(c3c([C@]2(O1)c1ccccc1)cccc3)c1ccccc1
• Title of publication: 1,7-Naphthodiyne: a new platform for the synthesis of novel, sterically congested PAHs.
• Authors of publication: Pozo, Iago; Cobas, Agustín; Peña, Diego; Guitián, Enrique; Pérez, Dolores
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 32
• Pages of publication: 5534 - 5537
• a: 8.8161 ± 0.0004 Å
• b: 13.0764 ± 0.0006 Å
• c: 29.5577 ± 0.0014 Å
• α: 90°
• β: 94.937 ± 0.002°
• γ: 90°
• Cell volume: 3394.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No