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Information card for entry 7045657
Preview
| Coordinates | 7045657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H28 N Ni O2 P |
|---|---|
| Calculated formula | C39 H28 N Ni O2 P |
| SMILES | [Ni]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)(C#Cc5c6ccccc6c(N(=O)=O)c6ccccc56)[cH]5[cH]1[cH]2[cH]3[cH]45 |
| 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 | 10.6301 ± 0.0004 Å |
| b | 11.386 ± 0.0005 Å |
| c | 13.7945 ± 0.0007 Å |
| α | 77.211 ± 0.004° |
| β | 69.077 ± 0.004° |
| γ | 75.124 ± 0.004° |
| Cell volume | 1491.61 ± 0.12 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7045657.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. |
7045657.cif |
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Users of the data should acknowledge the original authors of the
structural data.