Information card for entry 4026888

Structure parameters

• Formula: C36 H36 Cl3 Fe N4 O3 S
• Calculated formula: C36 H36 Cl3 Fe N4 O3 S
• SMILES: [Fe](Cl)(Cl)(Cl)[n]1c2c(sc1NC(=O)c1ccccc1C1=c3c(=[O]c4c1ccc(N(CC)CC)c4)cc(N(CC)CC)cc3)cc(OC)cc2
• 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: 12.412 ± 0.003 Å
• b: 16.298 ± 0.003 Å
• c: 17.833 ± 0.004 Å
• α: 90°
• β: 91.209 ± 0.003°
• γ: 90°
• Cell volume: 3606.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1703
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2284
• Weighted residual factors for all reflections included in the refinement: 0.2916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No