Information card for entry 4030561

Structure parameters

• Chemical name: 9,18-di(isoquinolin-4-yl)tetrabenzo[a,de,j,mn]tetracene-4,13-dione
• Formula: C50 H26 N2 O2
• Calculated formula: C50 H26 N2 O2
• SMILES: O=C1c2c3c(c4c1cccc4)c(c1cncc4c1cccc4)c1c4cccc5c4c(c4c(C5=O)cccc4)c(c4cncc5c4cccc5)c1c3ccc2
• Title of publication: Conformational flexibility of fused tetracenedione propellers obtained from one-pot reductive dimerization of acetylenic quinones.
• Authors of publication: Vasilevsky, Sergei F.; Baranov, Denis S.; Mamatyuk, Victor I.; Fadeev, Dmitry S.; Gatilov, Yurii V.; Stepanov, Aleksandr A.; Vasilieva, Nadezhda V.; Alabugin, Igor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1618 - 1631
• a: 11.5675 ± 0.0005 Å
• b: 24.3565 ± 0.0011 Å
• c: 12.0597 ± 0.0005 Å
• α: 90°
• β: 98.503 ± 0.002°
• γ: 90°
• Cell volume: 3360.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No