Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557851
Preview
Coordinates | 1557851.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 6,8-Dimethyl-r-1-nitro-c-4-trinitromethyl-1,4-dihydronaphthalene |
---|---|
Formula | C13 H12 N4 O8 |
Calculated formula | C13 N4 O8 |
SMILES | O=N(=O)c1ccc(c2cc(cc(c12)C)C)C(N(=O)=O)(N(=O)=O)N(=O)=O |
Title of publication | Photochemical Nitration by Tetranitromethane. Part XXIII. Adduct Formation in the Photochemical Reaction of 1,3-Dimethylnaphthalene. Steric Effects and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1,3-Dimethylnaphthalene |
Authors of publication | Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T.; Timmerman-Vaughan, David J. |
Journal of publication | Acta Chemica Scandinavica |
Year of publication | 1995 |
Journal volume | 49 |
Pages of publication | 482 - 494 |
a | 7.881 ± 0.002 Å |
b | 17.684 ± 0.004 Å |
c | 10.973 ± 0.002 Å |
α | 90° |
β | 102.29 ± 0.03° |
γ | 90° |
Cell volume | 1494.2 ± 0.6 Å3 |
Ambient diffraction temperature | 130 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for significantly intense reflections | 0.059 |
Weighted residual factors for all reflections included in the refinement | 0.171 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.5418 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/1557851.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.