Information card for entry 7111166

Structure parameters

• Formula: C60 H48 F12 N4 O10
• Calculated formula: C60 H48 F12 N4 O10
• SMILES: C12([C@@H]3[C@H]4[C@H]5C(=O)N6C(=O)[C@H]5[C@@H]([C@@H]3C(O1)([C@@H]1[C@H]3[C@H]5C(=O)N(C(=O)[C@H]5[C@@H]([C@H]21)C3)Cc1ccc(C6)cc1)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: 18.448 ± 0.0002 Å
• b: 28.738 ± 0.0004 Å
• c: 9.6088 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5094.2 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No