Information card for entry 7158069

Structure parameters

• Formula: C24 H13 Br N2 O
• Calculated formula: C24 H13 Br N2 O
• SMILES: BrC1C2=Nc3c(N4C2=C(C(=O)c2c4cccc2)C=1c1ccccc1)cccc3
• Title of publication: An unconventional route to an ambipolar azaheterocycle and its <i>in situ</i> generated radical anion.
• Authors of publication: Das, Sarasija; Choudhury, Anwesha; Mandal, Arnab; Kumar, Chandan; Ranjan Sahoo, Smruti; Bedi, Anjan; Shekhar Karmakar, Himadri; Gopal Ghosh, Nani; Dey, Somnath; Krishnan Iyer, Parameswar; Bhattacharyya, Sayan; Zade, Sanjio S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 5114 - 5120
• a: 9.495 ± 0.004 Å
• b: 15.107 ± 0.007 Å
• c: 12.403 ± 0.006 Å
• α: 90°
• β: 93.99 ± 0.02°
• γ: 90°
• Cell volume: 1774.8 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1261
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No