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Information card for entry 7247341
Preview
| Coordinates | 7247341.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H35 Fe N Ni O P2 S2 |
|---|---|
| Calculated formula | C44 H35 Fe N Ni O P2 S2 |
| SMILES | [Ni]12([P]([c]34[Fe]56789%10%11([c]%12([P]1(c1ccccc1)c1ccccc1)[cH]5[cH]6[cH]7[cH]8%12)[cH]3[cH]9[cH]%10[cH]4%11)(c1ccccc1)c1ccccc1)SC(=C(C#N)c1ccccc1OC)S2 |
| Title of publication | Impact of substituent's position on the DSSC performances of new 1,1′-bis-(diphenylphosphino)ferrocene appended nickel(ii) methoxy cyanodithiolates |
| Authors of publication | Srivastava, Devyani; Kushwaha, Aparna; Kociok-Köhn, Gabriele; Gosavi, Suresh W.; Chauhan, Ratna; Ashokkumar, Muthupandian; Kumar, Abhinav; Muddassir, Mohd. |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 40 |
| Pages of publication | 5660 - 5672 |
| a | 10.7721 ± 0.0003 Å |
| b | 13.5889 ± 0.0004 Å |
| c | 13.8513 ± 0.0005 Å |
| α | 86.809 ± 0.003° |
| β | 74.723 ± 0.003° |
| γ | 72.872 ± 0.003° |
| Cell volume | 1868.64 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.9 ± 0.5 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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 |
|---|---|---|---|
| 287344 (current) | 2023-11-06 | cif/ Updating files of 7247341, 7247342, 7247343 Original log message: Adding full bibliography for 7247341--7247343.cif. |
7247341.cif |
| 286267 | 2023-09-08 | cif/ Adding structures of 7247341, 7247342, 7247343 via cif-deposit CGI script. |
7247341.cif |
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Users of the data should acknowledge the original authors of the
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