Information card for entry 1540373

Structure parameters

• Formula: C135 H42 Cl3 O2
• Calculated formula: C126 H36 O2
• SMILES: O(c1c2cc3[C@@H]4c5c(cc6c7c8c9c%10c%11c8c(cc7)ccc%11ccc%10ccc9c6c5)[C@@H](C4)c3cc2c(OC)c2c1[C@@H]1C[C@H]2c2c1cc1c(c2)c2c3c4c5c6c3c(ccc6ccc5ccc14)cc2)C.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c2c2c1c1c6c6c%11c7c5c5c7c8c4c4c8c9c3c3c9c%10c2c2c1c1c%10c2c9c2c3c8c3c4c7c4c7c3c2c%10c7c(c61)c%11c54
• Title of publication: Bis-corannulene Receptors for Fullerenes Based on Klärner's Tethers: Reaching the Affinity Limits.
• Authors of publication: Abeyratne Kuragama, Peumie L.; Fronczek, Frank R.; Sygula, Andrzej
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5292 - 5295
• a: 20.4242 ± 0.0004 Å
• b: 25.5132 ± 0.0004 Å
• c: 32.3262 ± 0.0007 Å
• α: 90°
• β: 105.672 ± 0.001°
• γ: 90°
• Cell volume: 16218.5 ± 0.5 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No