Information card for entry 7033129

Structure parameters

• Formula: C39 H36 N2 O2 S2
• Calculated formula: C39 H36 N2 O2 S2
• SMILES: s1c2C(=c3nc(C(c4[nH]c(cc4)C(c4ccc(OC)cc4)c4sc(C(=C(c1cc2)C)C)cc4)(C)C)cc3)c1ccc(OC)cc1
• Title of publication: Synthesis and specific fluoride binding properties of expanded dithiacalixphyrins.
• Authors of publication: Ganapathi, Emandi; Chatterjee, Tamal; Ravikanth, Mangalampalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2763 - 2770
• a: 19.814 ± 0.008 Å
• b: 14.508 ± 0.006 Å
• c: 11.457 ± 0.005 Å
• α: 90°
• β: 95.492 ± 0.007°
• γ: 90°
• Cell volume: 3278 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0875
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No