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Information card for entry 7225011
Preview
| Coordinates | 7225011.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H54 Cl6 N10 Pt |
|---|---|
| Calculated formula | C42 H54 Cl6 N10 Pt |
| SMILES | c1ccc(cc1)[N]1=C(N)N(C(=[NH][Pt]21[N](c1ccccc1)=C(N(c1ccccc1)C(=[NH]2)N1CCCCC1)N)N1CCCCC1)c1ccccc1.C(CCl)Cl.[Cl-].C(CCl)Cl.[Cl-] |
| 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 | 9.3446 ± 0.0005 Å |
| b | 9.4052 ± 0.0006 Å |
| c | 26.2178 ± 0.0017 Å |
| α | 90° |
| β | 92.274 ± 0.003° |
| γ | 90° |
| Cell volume | 2302.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1306 |
| Residual factor for significantly intense reflections | 0.0735 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| 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. |
7225011.cif |
| 183790 | 2016-06-18 | cif/ Updating files of 7225011, 7225012, 7225013, 7225014 Original log message: Adding full bibliography for 7225011--7225014.cif. |
7225011.cif |
| 182372 | 2016-04-28 | cif/ Adding structures of 7225011, 7225012, 7225013, 7225014 via cif-deposit CGI script. |
7225011.cif |
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