Information card for entry 7002936

Structure parameters

• Formula: C31 H30 N4 O S2
• Calculated formula: C31 H30 N4 O S2
• SMILES: S1C2(c3c(Oc4c2cc(c(NCC)c4)C)cc(NCC)c(c3)C)c2c(C\1=N\N=C\c1sccc1)cccc2
• Title of publication: Structural modification of rhodamine-based sensors toward highly selective mercury detection in mixed organic/aqueous media
• Authors of publication: Huang, Wei; Zhu, Xiang; Wua, Dayu; He, Cheng; Hu, Xiaoyue; Duan, Chunying
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 47
• Pages of publication: 10457 - 10465
• a: 10.0965 ± 0.0003 Å
• b: 11.8619 ± 0.0004 Å
• c: 12.3663 ± 0.0004 Å
• α: 96.23 ± 0.002°
• β: 111.291 ± 0.002°
• γ: 90.157 ± 0.002°
• Cell volume: 1370.38 ± 0.08 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: 0.0909
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No