Information card for entry 7236707

Structure parameters

• Formula: C30 H28 N4 O3
• Calculated formula: C30 H28 N4 O3
• Title of publication: 2,5-Bis(azulenyl)pyrrolo[3,2-b]pyrroles ‒ the key influence of the linkage position on the linear and nonlinear optical properties
• Authors of publication: Poronik, Yevgen M.; Mazur, Leszek M.; Samoć, Marek; Jacquemin, Denis; Gryko, Daniel T.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 2620
• a: 9.7023 ± 0.0013 Å
• b: 19.694 ± 0.003 Å
• c: 13.7791 ± 0.0018 Å
• α: 90°
• β: 101.907 ± 0.01°
• γ: 90°
• Cell volume: 2576.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2134
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No