Information card for entry 7117531

Structure parameters

• Chemical name: 4-chloro-3-methoxy-1H-pyrrole-2-aldehyde
• Formula: C6 H6 Cl N O2
• Calculated formula: C6 H6 Cl N O2
• SMILES: Clc1c(OC)c([nH]c1)C=O
• Title of publication: Beta-Tetrachlorotetramethoxyporphycenes: positional effect of substituents on structure and photophysical properties
• Authors of publication: Anup Rana; Pradeepta K. Panda
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 12239
• a: 12.132 ± 0.003 Å
• b: 6.7332 ± 0.0017 Å
• c: 8.752 ± 0.002 Å
• α: 90°
• β: 91.331 ± 0.004°
• γ: 90°
• Cell volume: 714.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No