Information card for entry 4511027

Structure parameters

• Formula: C40 H50 O8
• Calculated formula: C40 H50 O8
• SMILES: C1(=C(CC(CC1=O)(C)C)O)C(c1ccc(cc1)C(C1=C(CC(CC1=O)(C)C)O)C1=C(O)CC(CC1=O)(C)C)C1=C(O)CC(CC1=O)(C)C
• Title of publication: Structure and Properties of Modular Components for Applications in Topological Supramolecular Chemistry
• Authors of publication: Cagulada, Amy M.; Lynch, Daniel E.; Hamilton, Darren G.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 825
• a: 11.9426 ± 0.0006 Å
• b: 13.7136 ± 0.0011 Å
• c: 11.1573 ± 0.0008 Å
• α: 90°
• β: 105.743 ± 0.004°
• γ: 90°
• Cell volume: 1758.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.1369
• Residual factor for significantly intense reflections: 0.1167
• Weighted residual factors for significantly intense reflections: 0.4156
• Weighted residual factors for all reflections included in the refinement: 0.4267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No