Information card for entry 7121883

Structure parameters

• Formula: C64 H80 Na O10
• Calculated formula: C64 H80 Na O10
• SMILES: c1cc2ccc1c1ccc(cc1)c1ccc(c3ccc(c4ccc(c5ccc2cc5)cc4)cc3)cc1.C1CCCO1.O1CCCC1.[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• Title of publication: Highly strained [6]cycloparaphenylene: crystallization of an unsolvated polymorph and the first mono- and dianions.
• Authors of publication: Spisak, Sarah N.; Wei, Zheng; Darzi, Evan; Jasti, Ramesh; Petrukhina, Marina A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 56
• Pages of publication: 7818 - 7821
• a: 10.1288 ± 0.0004 Å
• b: 17.237 ± 0.0006 Å
• c: 16.0129 ± 0.0006 Å
• α: 90°
• β: 102.514 ± 0.002°
• γ: 90°
• Cell volume: 2729.28 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No