Information card for entry 7111168

Structure parameters

• Formula: C22 H18 F6 N2 O5
• Calculated formula: C22 H18 F6 N2 O5
• SMILES: C12([C@H]3[C@@H]4[C@@H]5C(=O)NC(=O)[C@@H]5[C@H]([C@H]3C([C@H]3[C@@H]5[C@@H]6C(=O)NC(=O)[C@@H]6[C@H]([C@@H]13)C5)(O2)C(F)(F)F)C4)C(F)(F)F
• Title of publication: A molecular ‘hamburger’: bonded benzene in a bun
• Authors of publication: Butler, Douglas N.; Shang, Muhong; Warrener, Ronald N.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 159
• a: 13.7369 ± 0.0006 Å
• b: 7.7697 ± 0.0004 Å
• c: 20.4778 ± 0.0006 Å
• α: 90°
• β: 108.483 ± 0.002°
• γ: 90°
• Cell volume: 2072.89 ± 0.15 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No