Information card for entry 1572993

Structure parameters

• Formula: C9 H6 N13 O3 Rb3
• Calculated formula: C9 H6 N13 O3 Rb3
• Title of publication: Large second harmonic generation and birefringence from extended octupolar π-conjugated structures.
• Authors of publication: Dou, Danyang; Zhang, Bingbing; Yang, Daqing; Wang, Ying
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 19496 - 19503
• a: 6.8905 ± 0.0017 Å
• b: 21.852 ± 0.005 Å
• c: 12.298 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1851.7 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No