Information card for entry 4130899

Structure parameters

• Formula: C176.75 H189 Cl4.5 N8 O8 Zn
• Calculated formula: C176.75 H189 Cl4.5 N8 O8 Zn
• 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: 29.19 ± 0.01 Å
• b: 28.114 ± 0.009 Å
• c: 42.68 ± 0.03 Å
• α: 90°
• β: 102.19 ± 0.05°
• γ: 90°
• Cell volume: 34236 ± 3 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.3707
• Residual factor for significantly intense reflections: 0.167
• Weighted residual factors for significantly intense reflections: 0.3408
• Weighted residual factors for all reflections included in the refinement: 0.4336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No