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Information card for entry 7224499
Preview
| Coordinates | 7224499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H50 N4 O2 Sn |
|---|---|
| Calculated formula | C62 H50 N4 O2 Sn |
| SMILES | c1(ccccc1C)O[Sn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)Oc1ccccc1C |
| Title of publication | Selective CO2uptake and vapor adsorption study within Sn(iv) porphyrin crystals |
| Authors of publication | Wang, S.; Knowles, G. P.; Chaffee, A. L.; Langford, S. J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 1515 |
| a | 36.657 ± 0.003 Å |
| b | 36.657 ± 0.003 Å |
| c | 10.461 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 12174 ± 2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0969 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1869 |
| Weighted residual factors for all reflections included in the refinement | 0.2084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177566 (current) | 2016-03-04 | cif/ Adding structures of 7224499 via cif-deposit CGI script. |
7224499.cif |
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Users of the data should acknowledge the original authors of the
structural data.