Information card for entry 7062702

Structure parameters

• Formula: C36 H40 O6
• Calculated formula: C36 H40 O6
• Title of publication: Capture and characterization of elusive cyclo-di-BADGE
• Authors of publication: Salami, Fatemeh; Lin, Jian-bin; Chen, Bing; Zhang, Baiyu; Zhao, Yuming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 39
• Pages of publication: 18302 - 18314
• a: 12.5112 ± 0.0002 Å
• b: 24.05 ± 0.0003 Å
• c: 11.0199 ± 0.0002 Å
• α: 90°
• β: 101.065 ± 0.001°
• γ: 90°
• Cell volume: 3254.18 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0802
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No