Information card for entry 7006302

Structure parameters

• Formula: C48 H52 N4 O4 S4
• Calculated formula: C48 H52 N4 O4 S4
• SMILES: C(C#N)Oc1c2cc(cc1Sc1cc(cc(Sc3cc(cc(Sc4cc(cc(c4OCC#N)S2)C(C)(C)C)c3OCC#N)C(C)(C)C)c1OCC#N)C(C)(C)C)C(C)(C)C
• Title of publication: Molecular tectonics: on the formation of 1-D silver coordination networks by thiacalixarenes bearing nitrile groups.
• Authors of publication: Kozlova, Marina N.; Ferlay, Sylvie; Solovieva, Svetlana E.; Antipin, Igor S.; Konovalov, Alexander I.; Kyritsakas, Nathalie; Hosseini, Mir Wais
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 44
• Pages of publication: 5126 - 5131
• a: 18.591 ± 0.0006 Å
• b: 18.591 ± 0.0006 Å
• c: 11.7442 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3515.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No