Information card for entry 7006304

Structure parameters

• Formula: C57 H69 Cl3 N4 O4 S4
• Calculated formula: C57 H69 Cl3 N4 O4 S4
• SMILES: S1c2c(c(cc(c2)C(C)(C)C)Sc2c(c(cc(c2)C(C)(C)C)Sc2c(c(cc(c2)C(C)(C)C)Sc2c(c1cc(c2)C(C)(C)C)OCCCC#N)OCCCC#N)OCCCC#N)OCCCC#N.C(Cl)(Cl)Cl
• 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: 14.8603 ± 0.0008 Å
• b: 15.2097 ± 0.0008 Å
• c: 25.1404 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5682.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1526
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No