Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551471
Preview
Coordinates | 1551471.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H24 N6 O2 Zn |
---|---|
Calculated formula | C34 H24 N6 O2 Zn |
SMILES | C1(=c2ccc3C(c4ccc5=C(c6ccccc6)c6ccc7C(c8ccc1n8[Zn]([n]23)([n]45)n67)=NOC)=NOC)c1ccccc1 |
Title of publication | Unusual [4+2] Fusion Strategy to Forge meso-N/O-Heteroarene-Fused (Quinoidal) Porphyrins with Intense Near-Infrared Q-Bands |
Authors of publication | Li, Chengming; Zhu, Lei; Liang, Wenbo; Su, Rongchuan; Yin, Jiangliang; Hu, Yanmei; Lan, Yu; Wu, Di; You, Jingsong |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 11.1672 ± 0.0004 Å |
b | 27.7657 ± 0.0007 Å |
c | 9.6241 ± 0.0003 Å |
α | 90° |
β | 114.758 ± 0.004° |
γ | 90° |
Cell volume | 2709.81 ± 0.17 Å3 |
Cell temperature | 296.4 ± 0.5 K |
Ambient diffraction temperature | 296.4 ± 0.5 K |
Number of distinct elements | 5 |
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 | 0.0706 |
Residual factor for significantly intense reflections | 0.0623 |
Weighted residual factors for significantly intense reflections | 0.1746 |
Weighted residual factors for all reflections included in the refinement | 0.1856 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 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/1551471.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.