Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038856
Preview
Coordinates | 4038856.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C85.52 H83.04 Cl5.04 N4 O12 |
---|---|
Calculated formula | C85.52 H83.04 Cl5.0395 N4 O12 |
Title of publication | Selective Convergence to Atropisomers of a Porphyrin Derivative Having Bulky Substituents at the Periphery. |
Authors of publication | Ishizuka, Tomoya; Tanaka, Shogo; Uchida, Sayaka; Wei, Lianyu; Kojima, Takahiko |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2020 |
a | 15.172 ± 0.003 Å |
b | 15.412 ± 0.003 Å |
c | 17.553 ± 0.004 Å |
α | 81.596 ± 0.003° |
β | 75.237 ± 0.003° |
γ | 86.921 ± 0.003° |
Cell volume | 3925.7 ± 1.4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2015 |
Residual factor for significantly intense reflections | 0.1192 |
Weighted residual factors for significantly intense reflections | 0.2414 |
Weighted residual factors for all reflections included in the refinement | 0.2775 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
256900 (current) | 2020-10-02 | cif/ Adding structures of 4038853, 4038854, 4038855, 4038856, 4038857, 4038858 via cif-deposit CGI script. |
4038856.cif |
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.