Information card for entry 7150509

Structure parameters

• Chemical name: 9-(3-Bromo-2-oxocycloheptatrienyl)-9- cyanoanthran-5-one
• Formula: C50 H30 Br2 N2 O4
• Calculated formula: C50 H30 Br2 N2 O4
• SMILES: Brc1c(=O)c(C2(c3ccccc3C(=O)c3ccccc23)C#N)cccc1.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: 13.614 ± 0.003 Å
• b: 13.721 ± 0.006 Å
• c: 13.427 ± 0.003 Å
• α: 104.95 ± 0.02°
• β: 108.12 ± 0.02°
• γ: 111.56 ± 0.02°
• Cell volume: 2010.8 ± 1.3 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: 0.0504
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1275
• Weighted residual factors for significantly intense reflections: 0.1236
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No