Information card for entry 1505386

Structure parameters

• Formula: C39 H42 O6 S3
• Calculated formula: C39 H42 O6 S3
• SMILES: S1Cc2cc3OCOc4cc5cc(OCOc6cc(OCOc(c2)c3)cc(c6)CSCc2c(c(c(c(CSC5)c2CC)CC)C1)CC)c4
• Title of publication: Macrotricycles featuring a pi-basic tetrahedral cavity: preference for NH4+ detected by electrospray ionization mass spectrometry.
• Authors of publication: Lélias-Vanderperre, Anne; Chambron, Jean-Claude; Espinosa, Enrique; Terrier, Peran; Leize-Wagner, Emmanuelle
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 2961 - 2964
• a: 9.6672 ± 0.0004 Å
• b: 15.3296 ± 0.0007 Å
• c: 22.8756 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3390 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No