Information card for entry 1505333

Structure parameters

• Chemical name: N-(rhodamine-6G)lactam-N-phenylthiourea-ethylenediamine
• Formula: C37 H40 N6 O2 S
• Calculated formula: C37 H40 N6 O2 S
• SMILES: N(CCN1C2(c3c(Oc4c2cc(c(NCC)c4)C)cc(NCC)c(c3)C)c2ccccc2C1=O)C(=S)Nc1ccccc1.N#CC
• Title of publication: Rhodamine-based Hg2±selective chemodosimeter in aqueous solution: fluorescent OFF-ON.
• Authors of publication: Wu, Jia-Sheng; Hwang, In-Chul; Kim, Kwang S.; Kim, Jong Seung
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 907 - 910
• a: 12.1732 ± 0.001 Å
• b: 12.2995 ± 0.001 Å
• c: 12.9091 ± 0.0011 Å
• α: 98.217 ± 0.002°
• β: 112.027 ± 0.002°
• γ: 101.331 ± 0.001°
• Cell volume: 1706.2 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No