Information card for entry 2009186

Structure parameters

• Chemical name: 21,22,23,24-Tetraoxaquaterene-2,7,12,17-tetraspirocyclohexane
• Formula: C40 H48 O4
• Calculated formula: C40 H48 O4
• SMILES: C1CCC2(CC1)c1ccc(o1)C1(CCCCC1)c1ccc(o1)C1(c3oc(C4(c5oc2cc5)CCCCC4)cc3)CCCCC1
• Title of publication: Tetracyclohexyloxaquaterene
• Authors of publication: Pajewski, Robert; Pęcak, Agnieszka; Ostaszewski, Ryszard; Jurczak, Janusz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Pages of publication: 1862 - 1864
• a: 21.897 ± 0.002 Å
• b: 6.8919 ± 0.0005 Å
• c: 21.694 ± 0.002 Å
• α: 90°
• β: 90.953 ± 0.007°
• γ: 90°
• Cell volume: 3273.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections: 1.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No