Information card for entry 7128573

Structure parameters

• Formula: C12 H7 Cl2 N
• Calculated formula: C12 H7 Cl2 N
• SMILES: c1ccc(c2c1[nH]c1cccc(c21)Cl)Cl
• Title of publication: Direct formation of 4,5-disubstituted carbazoles via regioselective dilithiation.
• Authors of publication: Pocock, Ian A.; Alotaibi, Alya M.; Jagdev, Kesar; Prior, Connor; Burgess, Gregory R.; Male, Louise; Grainger, Richard S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 59
• Pages of publication: 7252 - 7255
• a: 3.8267 ± 0.0002 Å
• b: 14.2898 ± 0.0006 Å
• c: 17.5522 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 959.8 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No