Information card for entry 7114376

Structure parameters

• Formula: C108 H134 N10 Na2 O8 W2
• Calculated formula: C108 H131 N10 Na2 O8 W2
• SMILES: c12c3cc(cc1Cc1c4[O]5[W]67(O2)[O]c2c(Cc4cc(c1)C(C)(C)C)cc(cc2Cc1c2[O]6[Na]([N]#CC)([N]#CC)[O]4[W]687Oc7c(Cc2cc(c1)C(C)(C)C)cc(cc7Cc1c4c(Cc2c(O6)c(cc(C(C)(C)C)c2)Cc2c([O]8[Na]5([N]#CC)([N]#CC)[N]#CC)c(cc(c2)C(C)(C)C)C3)cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Novel tungsten calix[8]arene complexesElectronic supplementary information (ESI) available: selected spectroscopic data. See http://www.rsc.org/suppdata/cc/b2/b201777f/
• Authors of publication: Gibson, Vernon C.; Redshaw, Carl; Elsegood, Mark R. J.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1200
• a: 13.8499 ± 0.0009 Å
• b: 14.8714 ± 0.001 Å
• c: 28.9308 ± 0.0019 Å
• α: 78.519 ± 0.002°
• β: 77.455 ± 0.002°
• γ: 65.342 ± 0.002°
• Cell volume: 5246.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1837
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No