Information card for entry 4333050

Structure parameters

• Formula: C70 H72 N6 Na4 O4 S4
• Calculated formula: C70 H72 N6 Na4 O4 S4
• SMILES: n1ccccc1.[Na+].n1ccccc1.[Na+].n1ccccc1.[Na+].[O-]c1c2Sc3cc(cc(c3[O-])Sc3cc(C(C)(C)C)cc(c3[O-])Sc3c([O-])c(Sc1cc(c2)C(C)(C)C)cc(C(C)(C)C)c3)C(C)(C)C.n1ccccc1.n1ccccc1.n1ccccc1.[Na+]
• Title of publication: Alkali-Metalated Forms of Thiacalix[4]arenes
• Authors of publication: Zeller, Jürgen; Radius, Udo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9487 - 9492
• a: 14.513 ± 0.003 Å
• b: 15.335 ± 0.003 Å
• c: 17.759 ± 0.004 Å
• α: 104.62 ± 0.03°
• β: 101.38 ± 0.03°
• γ: 110.04 ± 0.03°
• Cell volume: 3413.3 ± 1.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0966
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No