Information card for entry 7111167

Structure parameters

• Formula: C34 H32 F6 N2 O6
• Calculated formula: C34 H32 F6 N2 O6
• SMILES: FC(F)(F)C12OC3([C@H]4[C@@H]1[C@@H]1[C@@H]5C(=O)N(C(=O)[C@@H]5[C@H]4C1)Cc1cccc(c1)CN1C(=O)[C@H]4[C@H]5[C@H]3[C@H]2[C@@H]([C@H]4C1=O)C5)C(F)(F)F.C1OCCC1
• 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: 10.116 ± 0.0007 Å
• b: 10.882 ± 0.0007 Å
• c: 14.009 ± 0.0011 Å
• α: 74.267 ± 0.004°
• β: 79.846 ± 0.004°
• γ: 81.039 ± 0.004°
• Cell volume: 1451.6 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No