Information card for entry 7117532

Structure parameters

• Common name: pyrrole
• Chemical name: 3-chloro-5-formyl-4-methoxy-1H-pyrrole-2-nitrile
• Formula: C7 H5 Cl N2 O2
• Calculated formula: C7 H5 Cl N2 O2
• SMILES: Clc1c(OC)c([nH]c1C#N)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: 6.037 ± 0.002 Å
• b: 8.101 ± 0.003 Å
• c: 9.222 ± 0.003 Å
• α: 70.622 ± 0.005°
• β: 74.48 ± 0.005°
• γ: 85.612 ± 0.005°
• Cell volume: 409.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No