Information card for entry 4122937

Structure parameters

• Formula: C157 H161 N7 O14
• Calculated formula: C157 H161 N7 O14
• 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: 18.804 ± 0.008 Å
• b: 20.072 ± 0.009 Å
• c: 20.265 ± 0.009 Å
• α: 90.33 ± 0.05°
• β: 108.89 ± 0.05°
• γ: 117.02 ± 0.05°
• Cell volume: 6340 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.338
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No