Information card for entry 4026886

Structure parameters

• Formula: C37 H36 N6 O4 S
• Calculated formula: C37 H36 N6 O4 S
• SMILES: s1c2c(nc1N1C(=O)c3ccccc3C31c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc31)ccc(N(=O)=O)c2.N#CC
• Title of publication: Three Rhodamine-Based "Off-On" Chemosensors with High Selectivity and Sensitivity for Fe3+ Imaging in Living Cells
• Authors of publication: Zheng Yang; Mengyao She; Bing Yin; Jihong Cui; Yuze Zhang; Wei Sun; Jianli Li; Zhen Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1143 - 1147
• a: 9.654 ± 0.004 Å
• b: 12.011 ± 0.005 Å
• c: 15.321 ± 0.006 Å
• α: 101.696 ± 0.005°
• β: 90.916 ± 0.006°
• γ: 100.475 ± 0.006°
• Cell volume: 1708.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1207
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No