Information card for entry 4130898

Structure parameters

• Formula: C16 H7 N O3
• Calculated formula: C16 H7 N O3
• SMILES: [nH]1cc2c(c1)c1ccc3c4c(ccc2c14)C(=O)OC3=O
• 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: 7.2916 ± 0.0015 Å
• b: 8.7529 ± 0.0016 Å
• c: 9.7443 ± 0.0017 Å
• α: 88.49 ± 0.04°
• β: 69.51 ± 0.05°
• γ: 67.04 ± 0.05°
• Cell volume: 532 ± 0.4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No