Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028103
Preview
Coordinates | 4028103.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H20 N4 |
---|---|
Calculated formula | C22 H20 N4 |
SMILES | n1(c2ccc(/C=C/C3=CC(=C(C#N)C#N)CC(C3)(C)C)cc2)cncc1 |
Title of publication | Substituent Group Variations Directing the Molecular Packing, Electronic Structure, and Aggregation-Induced Emission Property of Isophorone Derivatives |
Authors of publication | Zheng Zheng; Zhipeng Yu; Mingdi Yang; Feng Jin; Qiong Zhang; Hongping Zhou; Jieying Wu; Yupeng Tian |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 3222 - 3234 |
a | 5.743 ± 0.005 Å |
b | 9.43 ± 0.005 Å |
c | 18.057 ± 0.005 Å |
α | 90.784 ± 0.005° |
β | 94.855 ± 0.005° |
γ | 106.042 ± 0.005° |
Cell volume | 935.7 ± 1 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.0589 |
Residual factor for significantly intense reflections | 0.0408 |
Weighted residual factors for significantly intense reflections | 0.1261 |
Weighted residual factors for all reflections included in the refinement | 0.1503 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
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/4028103.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.