Information card for entry 4134851

Structure parameters

• Formula: C124 H82 Cl6
• Calculated formula: C124 H82 Cl6
• SMILES: C123c4cc5ccc4c4c1cc(cc4)c1ccc(c4ccc(c6ccc(c7ccc(c8ccc(c9ccc(c%10ccc(c%11ccc(c%12cc3c(c3c2cc(c2ccc(c%13ccc(c%14ccc(c%15ccc(c%16ccc(c%17ccc(c%18ccc(c%19ccc5cc%19)cc%18)cc%17)cc%16)cc%15)cc%14)cc%13)cc2)cc3)cc%12)cc%11)cc%10)cc9)cc8)cc7)cc6)cc4)cc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Exploration of the Solid-State Sorption Properties of Shape-persistent Macrocyclic Nanocarbons as Bulk Materials and Small Aggregates.
• Authors of publication: Schaub, Tobias A.; Prantl, Ephraim A.; Kohn, Julia; Bursch, Markus; Marshall, Checkers R.; Leonhardt, Erik James; Lovell, Terri C.; Zakharov, Lev N.; Brozek, Carl K.; Waldvogel, Siegfried R.; Grimme, Stefan; Jasti, Ramesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 18.0821 ± 0.0011 Å
• b: 24.2024 ± 0.0015 Å
• c: 24.6475 ± 0.0014 Å
• α: 90°
• β: 110.073 ± 0.004°
• γ: 90°
• Cell volume: 10131.3 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.1996
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.3055
• Weighted residual factors for all reflections included in the refinement: 0.347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No