Information card for entry 7111607

Structure parameters

• Formula: C37 H34 F3 N5 O4 S3
• Calculated formula: C37 H34 F3 N5 O4 S3
• SMILES: S1/C(N(c2c1cccc2)CC)=C\C1=C([O-])C(=C1N(C[n+]1ccccc1)C[n+]1ccccc1)/C=C1\Sc2ccccc2N1CC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Host‒guest assembly of squaraine dye in cucurbit[8]uril: its implication in fluorescent probe for mercury ions
• Authors of publication: Xu, Yongqian; Panzner, Matthew J.; Li, Xiaopeng; Youngs, Wiley J.; Pang, Yi
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 4073 - 4075
• a: 16.1859 ± 0.0012 Å
• b: 16.2485 ± 0.0012 Å
• c: 16.6705 ± 0.0012 Å
• α: 67.551 ± 0.001°
• β: 65.959 ± 0.001°
• γ: 75.534 ± 0.001°
• Cell volume: 3677.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2246
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No