Information card for entry 1552494

Structure parameters

• Formula: C27 H35 I N2 O2
• Calculated formula: C27 H35 I N2 O2
• SMILES: [I-].N12CCCc3c2c(CCC1)cc(c3O)/C=C/C1=[N+](c2c(C1(C)C)cccc2)C.OCC
• Title of publication: Spiropyran in Situ Switching: A Real-Time Fluorescence Strategy for Tracking DNA G-Quadruplexes in Live Cells.
• Authors of publication: Li, Jin; Yin, Xinchi; Li, Bin; Li, Xiaokang; Pan, Yuanjiang; Li, Jian; Guo, Yuan
• Journal of publication: Analytical chemistry
• Year of publication: 2019
• Journal volume: 91
• Journal issue: 8
• Pages of publication: 5354 - 5361
• a: 10.2938 ± 0.0017 Å
• b: 11.2225 ± 0.0018 Å
• c: 12.0368 ± 0.0019 Å
• α: 87.117 ± 0.003°
• β: 72.856 ± 0.003°
• γ: 73.37 ± 0.003°
• Cell volume: 1272.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0636
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No