Information card for entry 4134853

Structure parameters

• Formula: C123 H116 N4 O7.5
• Calculated formula: C113 H96 N4 O5
• SMILES: n1cc2c3ccc(c4ccc(c5cc6C78c9cc(ccc9c6cc5)c5ccc(c6ccc(c9ccc(nc9)c9ncc(c%10ccc(c%11ccc(c%12cc8c(c8c7cc(c7ccc(c%13ccc(c%14ccc(nc%14)c1cc2)cc%13)cc7)cc8)cc%12)cc%11)cc%10)cc9)cc6)cc5)cc4)cc3.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 38.384 ± 0.003 Å
• b: 15.8148 ± 0.0013 Å
• c: 32.575 ± 0.003 Å
• α: 90°
• β: 93.97 ± 0.005°
• γ: 90°
• Cell volume: 19727 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1416
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.2743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No