Information card for entry 7158070

Structure parameters

• Formula: C24 H14 Br1.287 Cl0.713 N2
• Calculated formula: C24 H14 Br1.287 Cl0.713 N2
• 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: 9.7636 ± 0.0003 Å
• b: 9.7605 ± 0.0002 Å
• c: 19.7943 ± 0.0005 Å
• α: 90°
• β: 94.084 ± 0.002°
• γ: 90°
• Cell volume: 1881.56 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0569
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for significantly intense reflections: 3.41
• Goodness-of-fit parameter for all reflections included in the refinement: 3.33
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No