Information card for entry 4130900

Structure parameters

• Formula: C21 H21 Cl2 N3 O2
• Calculated formula: C21 H21 Cl2 N3 O2
• Title of publication: Bandgap Engineering in π-Extended Pyrroles. A Modular Approach to Electron-Deficient Chromophores with Multi-Redox Activity.
• Authors of publication: Zhylitskaya, Halina; Cybińska, Joanna; Chmielewski, Piotr; Lis, Tadeusz; Stępień, Marcin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11390 - 11398
• a: 7.1366 ± 0.0018 Å
• b: 12.004 ± 0.003 Å
• c: 11.688 ± 0.003 Å
• α: 90°
• β: 102.43 ± 0.02°
• γ: 90°
• Cell volume: 977.8 ± 0.4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No