Information card for entry 1504918

Structure parameters

• Formula: C80 H94 F12 N2 O6 P2
• Calculated formula: C80 H94 F12 N2 O6 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(c1c2cc(cc1COCc1c3c(c(c4c1cccc4)COCc1c(OCCCC)c(cc(c1)C(C)(C)C)COCc1c4c(c(c5c1cccc5)COC2)cccc4)cccc3)C(C)(C)C)CCCC.[n+]1(ccc(c2cc[n+](cc2)CCC)cc1)CCC
• Title of publication: Supramolecular control of a fast and reversible Diels-Alder reaction.
• Authors of publication: Masci, Bernardo; Pasquale, Sara; Thuéry, Pierre
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 21
• Pages of publication: 4835 - 4838
• a: 14.7932 ± 0.0014 Å
• b: 10.9743 ± 0.0005 Å
• c: 21.955 ± 0.002 Å
• α: 90°
• β: 93.092 ± 0.004°
• γ: 90°
• Cell volume: 3559.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No