Information card for entry 7150510

Structure parameters

• Chemical name: 9-(6-Bromo-7-oxocycloheptatrienyl)- 9,10-dicyano-10-(4,5,6-tribromocyclohex-2-enyl)- 9,10-dihydroanthracene
• Formula: C29 H18 Br4 N2 O
• Calculated formula: C29 H18 Br4 N2 O
• SMILES: Brc1ccccc(C2(c3ccccc3C(c3ccccc23)(C#N)[C@H]2C=C[C@H](Br)[C@@H](Br)[C@@H]2Br)C#N)c1=O.Brc1ccccc(C2(c3ccccc3C(c3ccccc23)(C#N)[C@@H]2C=C[C@@H](Br)[C@H](Br)[C@H]2Br)C#N)c1=O
• Title of publication: Photochemical reactions of 2-bromotropone and 2,7-dibromotropone with 9,10-dicyanoanthracene
• Authors of publication: Mori, Akira; Kawakami, Hiroko; Kato, Nobuo; Wu, Shu-Ping; Takeshita, Hitoshi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 10
• Pages of publication: 1730
• a: 11.026 ± 0.002 Å
• b: 23.928 ± 0.004 Å
• c: 9.7068 ± 0.0011 Å
• α: 90°
• β: 91.854 ± 0.012°
• γ: 90°
• Cell volume: 2559.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.1441
• Weighted residual factors for significantly intense reflections: 0.1394
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No