Information card for entry 4122938

Structure parameters

• Formula: C172 H192 Cl4 N8 O16
• Calculated formula: C171.998 H192 Cl4 N8 O16
• Title of publication: Expanded Hexapyrrolohexaazacoronenes. Near-Infrared Absorbing Chromophores with Interrupted Peripheral Conjugation.
• Authors of publication: Gońka, Elżbieta; Chmielewski, Piotr J.; Lis, Tadeusz; Stępień, Marcin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141110133001000
• a: 10.128 ± 0.004 Å
• b: 17.189 ± 0.006 Å
• c: 22.208 ± 0.009 Å
• α: 86.63 ± 0.05°
• β: 83.05 ± 0.05°
• γ: 77.62 ± 0.05°
• Cell volume: 3746 ± 3 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.4847
• Residual factor for significantly intense reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No