Information card for entry 1572608

Structure parameters

• Formula: C33 H40 Br N3
• Calculated formula: C33 H40 Br N3
• SMILES: [Br-].N(CC)(c1ccc2C(c3c(c2c1)cc(N(CC)CC)cc3)=CC1=[N+](c2c(C1(C)C)cccc2)C)CC
• Title of publication: <i>De novo</i> design of type-l photosensitizer agents based on structure-inherent low triplet energy for hypoxia photodynamic therapy.
• Authors of publication: Ran, Xiao-Yun; Xia, Wen-Li; Zhang, Li-Na; Yu, Xiao-Qi; Chen, Ping; Xie, Kun-Peng; Zhao, Yu; Yi, Cheng; Li, Kun
• Journal of publication: Materials horizons
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5589 - 5599
• a: 10.9276 ± 0.0017 Å
• b: 11.2557 ± 0.0014 Å
• c: 12.9931 ± 0.0019 Å
• α: 72.277 ± 0.005°
• β: 82.974 ± 0.006°
• γ: 76.606 ± 0.005°
• Cell volume: 1478.6 ± 0.4 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 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: 0.1254
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2334
• Weighted residual factors for all reflections included in the refinement: 0.2699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No