Information card for entry 7150507

Structure parameters

• Chemical name: 9,10-Dicyano-9-(6-bromo-5-oxocyclohepta-1,3,6- trienyl)-10-(7-oxocyclohepta- 1,3,5-trienyl)-9,10- dihydroanthracene
• Formula: C36 H23 Br N2 O2
• Calculated formula: C36 H23 Br N2 O2
• SMILES: Brc1c(=O)cccc(c1)C1(c2ccccc2C(c2c(=O)ccccc2)(c2c1cccc2)C#N)C#N.c1ccccc1
• 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: 10.889 ± 0.002 Å
• b: 28.96 ± 0.005 Å
• c: 9.213 ± 0.002 Å
• α: 90°
• β: 106.59 ± 0.02°
• γ: 90°
• Cell volume: 2784.3 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.1446
• Weighted residual factors for significantly intense reflections: 0.1275
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No