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Information card for entry 7225012
Preview
| Coordinates | 7225012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H50 Cl6 N10 Pt |
|---|---|
| Calculated formula | C40 H50 Cl6 N10 Pt |
| SMILES | [Pt]12([NH]=C(N(C(=[N]1c1ccccc1)N)c1ccccc1)N1CCCCC1)[N](c1ccccc1)=C(N(c1ccccc1)C(=[NH]2)N1CCCCC1)N.[Cl-].[Cl-].ClCCl.ClCCl |
| Title of publication | Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study. |
| Authors of publication | Serebryanskaya, Tatiyana V.; Novikov, Alexander S.; Gushchin, Pavel V.; Haukka, Matti; Asfin, Ruslan E.; Tolstoy, Peter M.; Kukushkin, Vadim Yu |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 20 |
| Pages of publication | 14104 - 14112 |
| a | 12.9443 ± 0.0005 Å |
| b | 13.0808 ± 0.0005 Å |
| c | 15.1903 ± 0.0006 Å |
| α | 109.653 ± 0.002° |
| β | 113.249 ± 0.002° |
| γ | 92.7 ± 0.002° |
| Cell volume | 2176.92 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1024 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225012.cif |
| 183790 | 2016-06-18 | cif/ Updating files of 7225011, 7225012, 7225013, 7225014 Original log message: Adding full bibliography for 7225011--7225014.cif. |
7225012.cif |
| 182372 | 2016-04-28 | cif/ Adding structures of 7225011, 7225012, 7225013, 7225014 via cif-deposit CGI script. |
7225012.cif |
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