Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7045660
Preview
| Coordinates | 7045660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H44 Au2 Cl2 N2 O4 P2 |
|---|---|
| Calculated formula | C61 H44 Au2 Cl2 N2 O4 P2 |
| Title of publication | Quadratic and cubic hyperpolarizabilities of nitro-phenyl/-naphthalenyl/-anthracenyl alkynyl complexes. |
| Authors of publication | Du, Jun; Kodikara, Mahesh S.; Moxey, Graeme J.; Morshedi, Mahbod; Barlow, Adam; Quintana, Cristóbal; Wang, Genmiao; Stranger, Robert; Zhang, Chi; Cifuentes, Marie P.; Humphrey, Mark G. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 13 |
| Pages of publication | 4560 - 4571 |
| a | 36.1611 ± 0.0008 Å |
| b | 8.77972 ± 0.00005 Å |
| c | 23.3532 ± 0.0005 Å |
| α | 90° |
| β | 135.829 ± 0.004° |
| γ | 90° |
| Cell volume | 5166.3 ± 0.4 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 7 |
| 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 | 0.0196 |
| Residual factor for significantly intense reflections | 0.0196 |
| Weighted residual factors for significantly intense reflections | 0.0508 |
| Weighted residual factors for all reflections included in the refinement | 0.0509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229744 (current) | 2019-11-17 | cif/ Updating files of 7045651, 7045652, 7045653, 7045654, 7045655, 7045656, 7045657, 7045658, 7045659, 7045660, 7045661, 7045662, 7045663 Original log message: Adding full bibliography for 7045651--7045663.cif. |
7045660.cif |
| 206475 | 2018-02-17 | cif/ Adding structures of 7045651, 7045652, 7045653, 7045654, 7045655, 7045656, 7045657, 7045658, 7045659, 7045660, 7045661, 7045662, 7045663 via cif-deposit CGI script. |
7045660.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.