Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021509
Preview
Coordinates | 2021509.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Aqua[2-(3,4-dichlorophenyl)acetato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')lithium(I) |
---|---|
Formula | C20 H15 Cl2 Li N2 O3 |
Calculated formula | C20 H15 Cl2 Li N2 O3 |
SMILES | Clc1c(Cl)ccc(CC(=O)O[Li]2([OH2])[n]3cccc4ccc5ccc[n]2c5c34)c1 |
Title of publication | Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and Mg^II^ complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid |
Authors of publication | Shah, Syed Raza; Shah, Zarbad; Ullah, Najeeb; Hussain, Javid; Al-Harrasi, Rashid; Khan, Ajmal; Rawson, Jeremy M.; Al-Harrasi, Ahmed; Anwar, Muhammad U. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 3 |
a | 7.056 ± 0.002 Å |
b | 10.226 ± 0.005 Å |
c | 13.451 ± 0.005 Å |
α | 87.21 ± 0.02° |
β | 86.978 ± 0.013° |
γ | 76.42 ± 0.02° |
Cell volume | 941.4 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0546 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.118 |
Weighted residual factors for all reflections included in the refinement | 0.1284 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
213641 (current) | 2019-02-14 | cif/ hkl/ Adding structures of 2021509, 2021510, 2021511 via cif-deposit CGI script. |
2021509.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.