Information card for entry 4030560

Structure parameters

• Chemical name: 9,18-di(4-bromophenyl)tetrabenzo[a,de,j,mn]tetracen-4,13-dione
• Formula: C44.8 H23.59 Br2 Cl1.59 O2
• Calculated formula: C44.797 H23.594 Br2 Cl1.594 O2
• SMILES: Brc1ccc(cc1)c1c2c3c(c4c(c5ccc(Br)cc5)c5c6c(cccc6c14)C(=O)c1ccccc51)cccc3C(=O)c1ccccc21.ClCCl
• 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: 9.5559 ± 0.0005 Å
• b: 13.1086 ± 0.0007 Å
• c: 15.3621 ± 0.0008 Å
• α: 105.124 ± 0.002°
• β: 102.639 ± 0.002°
• γ: 103.148 ± 0.002°
• Cell volume: 1727.97 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No