Information card for entry 4518956

Structure parameters

• Formula: C19 H19 N9 O
• Calculated formula: C19 H19 N9 O
• SMILES: c1(N)nc(c2ccccc2)nc(n1)Nc1nc(c2ccccc2)nc(n1)N.CO
• Title of publication: Unconventional, Gram-Scale Synthesis of a Molecular Dimer Organic Luminogen with Aggregation-Induced Emission.
• Authors of publication: Meng, Peng; Han, Chenhui; Scully, Andrew D.; Xiao, Qi; Brock, Aidan J.; Hirai, Tadahiko; Skidmore, Melissa; McMurtrie, John C.; Chesman, Anthony S. R.; Xu, Jingsan
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 34
• Pages of publication: 40441 - 40450
• a: 14.597 ± 0.0014 Å
• b: 17.6854 ± 0.0019 Å
• c: 7.142 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1843.7 ± 0.4 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• 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: 0.0926
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No