Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502096
Preview
Coordinates | 1502096.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 2-(3-acetonitrilethiophene)AQ |
---|---|
Formula | C28 H27 N O6 S |
Calculated formula | C28 H27 N O6 S |
SMILES | C1Oc2cccc3C(=O)c4cccc(c4C(c23)c2c(CC#N)ccs2)OCCOCCOCCOC1 |
Title of publication | Substitution of thiophene oligomers with macrocyclic end caps and the colorimetric detection of Hg(II). |
Authors of publication | Kadarkaraisamy, Mariappan; Thammavongkeo, Soudsakhone; Basa, Prem N.; Caple, Gerald; Sykes, Andrew G. |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 9 |
Pages of publication | 2364 - 2367 |
a | 9.6153 ± 0.0005 Å |
b | 11.8618 ± 0.0006 Å |
c | 12.3299 ± 0.0006 Å |
α | 64.011 ± 0.001° |
β | 89.001 ± 0.001° |
γ | 75.068 ± 0.001° |
Cell volume | 1213.99 ± 0.11 Å3 |
Cell temperature | 125 ± 2 K |
Ambient diffraction temperature | 125 ± 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 | 0.0628 |
Residual factor for significantly intense reflections | 0.0498 |
Weighted residual factors for significantly intense reflections | 0.1132 |
Weighted residual factors for all reflections included in the refinement | 0.122 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1502096.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.