Information card for entry 4338660

Structure parameters

• Formula: C35 H36 N4 O S
• Calculated formula: C35 H36 N4 O S
• SMILES: S1\C(=N/N=C/c2ccccc2)c2ccccc2C21c1ccc(N(CC)CC)cc1Oc1c2ccc(N(CC)CC)c1
• Title of publication: Recognition Preference of Rhodamine-Thiospirolactams for Mercury(II) in Aqueous Solution
• Authors of publication: Huang, Wei; Song, Chunxia; He, Cheng; Lv, Guojun; Hu, Xiaoyue; Zhu, Xiang; Duan, Chunying
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5061 - 5072
• a: 15.7859 ± 0.0017 Å
• b: 12.2286 ± 0.0013 Å
• c: 17.5369 ± 0.0018 Å
• α: 90°
• β: 115.876 ± 0.006°
• γ: 90°
• Cell volume: 3045.9 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No