Information card for entry 7119315

Structure parameters

• Formula: C38 H44 N2 O6
• Calculated formula: C38 H44 N2 O6
• SMILES: COC(=O)c1ccc(cc1)C#Cc1c(OCCN(CC)CC)cc(C#Cc2ccc(C(=O)OC)cc2)c(OCCN(CC)CC)c1
• Title of publication: Inner salt-shaped small molecular photosensitizer with extremely enhanced two-photon absorption for mitochondrial-targeted photodynamic therapy.
• Authors of publication: Hu, Wenbo; He, Tingchao; Jiang, Rongcui; Yin, Jun; Li, Lin; Lu, Xiaomei; Zhao, Hui; Zhang, Lei; Huang, Ling; Sun, Handong; Huang, Wei; Fan, Quli
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1680 - 1683
• a: 6.156 ± 0.002 Å
• b: 23.845 ± 0.01 Å
• c: 12.467 ± 0.005 Å
• α: 90°
• β: 100.295 ± 0.007°
• γ: 90°
• Cell volume: 1800.6 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1432
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No