Information card for entry 7133434

Structure parameters

• Formula: C26 H31 Cl3 N6 O
• Calculated formula: C26 H31 Cl3 N6 O
• Title of publication: Urea-fused and π-extended single-benzene fluorophores with ultralarge Stokes shifts.
• Authors of publication: Choi, Taehyeon; Kim, Heechan; Kim, Younghun; Lee, Dongwhan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 68
• Pages of publication: 9105 - 9108
• a: 12.1807 ± 0.0001 Å
• b: 11.6269 ± 0.0001 Å
• c: 19.3144 ± 0.0002 Å
• α: 90°
• β: 102.231 ± 0.001°
• γ: 90°
• Cell volume: 2673.29 ± 0.04 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No