Information card for entry 1550840

Structure parameters

• Formula: C39 H46 N4 O4 S
• Calculated formula: C39 H46 N4 O4 S
• SMILES: S(=O)(=O)(Nc1c2C(=O)N(C3(c2ccc1)c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc31)CCCC)c1ccc(cc1)C
• Title of publication: A H-Bond Strategy to Develop Acid-Resistant Photoswitchable Rhodamine Spirolactams for Super-Resolution Single-Molecule Localization Microscopy
• Authors of publication: Qi, Qingkai; Chi, Weijie; Li, Yuanyuan; Qiao, Qinglong; Chen, Jie; Miao, Lu; Zhang, Yi; Li, Jin; Ji, Wei; Xu, Tao; Liu, Xiaogang; Yoon, Juyoung; Xu, Zhaochao
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.7633 ± 0.0008 Å
• b: 12.4781 ± 0.0009 Å
• c: 13.0623 ± 0.0009 Å
• α: 106.839 ± 0.006°
• β: 100.035 ± 0.006°
• γ: 93.786 ± 0.006°
• Cell volume: 1793.2 ± 0.2 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2216
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No