Information card for entry 7103071

Structure parameters

• Formula: C28 H30 N2 O2 S
• Calculated formula: C28 H30 N2 O2 S
• SMILES: S1C(=O)c2ccccc2C21c1c(Oc3c2ccc(N(CC)CC)c3)cc(N(CC)CC)cc1
• Title of publication: Rhodamine B thiolactone: a simple chemosensor for Hg2+ in aqueous media.
• Authors of publication: Shi, Wen; Ma, Huimin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 16
• Pages of publication: 1856 - 1858
• a: 16.441 ± 0.003 Å
• b: 12.319 ± 0.003 Å
• c: 12.173 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2465.4 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1378
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 0.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No