Information card for entry 1569917

Structure parameters

• Formula: C76 H112 Na2 O17
• Calculated formula: C72 H104 Na2 O16
• Title of publication: Crystallographic evidence for global aromaticity in the di-anion and tetra-anion of a cyclophane hydrocarbon.
• Authors of publication: Stawski, Wojciech; Zhu, Yikun; Wei, Zheng; Petrukhina, Marina A.; Anderson, Harry L.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 14109 - 14114
• a: 12.0529 ± 0.0008 Å
• b: 15.8788 ± 0.0011 Å
• c: 20.3203 ± 0.0014 Å
• α: 87.647 ± 0.002°
• β: 76.921 ± 0.001°
• γ: 74.718 ± 0.001°
• Cell volume: 3653.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2529
• Weighted residual factors for all reflections included in the refinement: 0.2846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.49594 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No