Information card for entry 2239090

Structure parameters

• Chemical name: 3,6-Dichloro-9-(prop-2-yn-1-yl)-9<i>H</i>-carbazole
• Formula: C15 H9 Cl2 N
• Calculated formula: C15 H9 Cl2 N
• SMILES: C#CCn1c2ccc(cc2c2c1ccc(c2)Cl)Cl
• Title of publication: 3,6-Dichloro-9-(prop-2-yn-1-yl)-9<i>H</i>-carbazole
• Authors of publication: Mague, Joel T.; Akkurt, Mehmet; Mohamed, Shaaban K.; Mohamed, Asmaa H.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o27
• a: 3.9825 ± 0.0001 Å
• b: 11.1705 ± 0.0004 Å
• c: 27.4417 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1220.79 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0276
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes