Information card for entry 7022237

Structure parameters

• Formula: C56 H70 N5 O7 S4
• Calculated formula: C56 H70 N5 O7 S4
• SMILES: c1(c2c(c(cc1)NCCOc1c3cc(cc1Sc1c(c(cc(c1)C(C)(C)C)Sc1c(c(cc(c1)C(C)(C)C)Sc1c(c(cc(c1)C(C)(C)C)S3)OCCC)OCCN)OCCC)C(C)(C)C)non2)N(=O)=O
• Title of publication: An NBD-armed thiacalix[4]arene-derived colorimetric and fluorometric chemosensor for Ag+: a metal-ligand receptor of anions.
• Authors of publication: Fu, Yu; Mu, Lan; Zeng, Xi; Zhao, Jiang-Lin; Redshaw, Carl; Ni, Xin-Long; Yamato, Takehiko
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 3552 - 3560
• a: 15.134 ± 0.007 Å
• b: 13.205 ± 0.006 Å
• c: 32.722 ± 0.014 Å
• α: 90°
• β: 103.845 ± 0.018°
• γ: 90°
• Cell volume: 6349 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.186
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2395
• Weighted residual factors for all reflections included in the refinement: 0.2748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No