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Information card for entry 7215866
Preview
| Coordinates | 7215866.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H52 Cd F12 N20 O4 P2 |
|---|---|
| Calculated formula | C52 H52 Cd F12 N20 O4 P2 |
| SMILES | [Cd]([n]1c2c(=NOC)[nH]cnc2n(c1)Cc1ccccc1)([n]1cn(c2nc[nH]c(=NOC)c12)Cc1ccccc1)([n]1c2c(=NOC)[nH]cnc2n(Cc2ccccc2)c1)[n]1c2c(=NOC)[nH]cnc2n(Cc2ccccc2)c1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Crystal engineering with a purine rare tautomer: structures and luminescence properties |
| Authors of publication | Khanna, Shruti; Verma, Sandeep |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 29 |
| Pages of publication | 6680 |
| a | 12.4067 ± 0.0009 Å |
| b | 12.7587 ± 0.001 Å |
| c | 12.7752 ± 0.001 Å |
| α | 119.538 ± 0.001° |
| β | 118.76 ± 0.0009° |
| γ | 90.313 ± 0.001° |
| Cell volume | 1462.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0833 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.1893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215866.cif |
| 180489 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/58. |
7215866.cif |
| 119411 | 2014-07-07 | cif/ Updating files of 7215866, 7215867, 7215868, 7215869 Original log message: Adding full bibliography for 7215866--7215869.cif. |
7215866.cif |
| 113621 | 2014-05-13 | cif/ Adding structures of 7215866, 7215867, 7215868, 7215869 via cif-deposit CGI script. |
7215866.cif |
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