Information card for entry 7206934

Structure parameters

• Formula: C7 H5 Cl N2
• Calculated formula: C7 H5 Cl N2
• SMILES: Clc1c2cc[nH]c2ncc1
• Title of publication: Topological features and electronic structure of 4-chloro-1H-pyrrolo[2,3-b]pyridine: experimental charge density analysis and DFT studies
• Authors of publication: Hazra, Dipak K.; Mukherjee, Alok K.; Helliwell, Madeleine; Mukherjee, Monika
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 993
• a: 5.2586 ± 0.0002 Å
• b: 8.916 ± 0.0003 Å
• c: 13.8165 ± 0.0005 Å
• α: 90°
• β: 90.5 ± 0.002°
• γ: 90°
• Cell volume: 647.77 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No