Information card for entry 7111733

Structure parameters

• Formula: C74 H72 O8
• Calculated formula: C74 H72 O8
• SMILES: c1(c(COc2cc(ccc2)C)c(c(c2c1c(c(c(c2COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cc(ccc1)C)COc1cccc(c1)C
• Title of publication: The first members of the octasubstituted naphthalene spider-host series with type I (abababab) conformation: gateway to new nano-host gas storage materials
• Authors of publication: Farrugia, Louis J.; Gall, James H.; MacNicol, David D.; MacSween, Ross
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 5241 - 5243
• a: 16.568 ± 0.0002 Å
• b: 16.568 ± 0.0002 Å
• c: 26.0484 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7150.25 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2507
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No