Information card for entry 7114377

Structure parameters

• Formula: C96 H116 Cl10 N4 O8 W3
• Calculated formula: C96 H116 Cl10 N4 O8 W3
• SMILES: [W]1(Cl)(Cl)(Cl)(Cl)Oc2c3cc(cc2Cc2c(O1)c(cc(c2)C(C)(C)C)Cc1c2O[W]4(Cl)(Cl)(Cl)Oc5c(Cc2cc(c1)C(C)(C)C)cc(cc5Cc1c(O4)c(cc(c1)C(C)(C)C)Cc1c2O[W]4(Cl)(Cl)(Cl)Oc5c(Cc2cc(c1)C(C)(C)C)cc(cc5Cc1c(O4)c(cc(c1)C(C)(C)C)C3)C(C)(C)C)C(C)(C)C)C(C)(C)C.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: 15.88 ± 0.002 Å
• b: 32.197 ± 0.005 Å
• c: 20.141 ± 0.003 Å
• α: 90°
• β: 99.955 ± 0.003°
• γ: 90°
• Cell volume: 10143 ± 3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.6928 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No