Information card for entry 4134852

Structure parameters

• Formula: C101.83 H64.83 Cl14.48
• Calculated formula: C98.8265 H61.8265 Cl5.4795
• 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: 20.902 ± 0.0008 Å
• b: 20.9356 ± 0.0008 Å
• c: 22.3508 ± 0.0008 Å
• α: 71.185 ± 0.002°
• β: 88.023 ± 0.002°
• γ: 83.811 ± 0.002°
• Cell volume: 9204 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.3295
• Weighted residual factors for all reflections included in the refinement: 0.3545
• 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