Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4134853
Preview
Coordinates | 4134853.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C123 H116 N4 O7.5 |
---|---|
Calculated formula | C113 H96 N4 O5 |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4134853.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.