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Information card for entry 7206435
Preview
| Coordinates | 7206435.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 7-benzyl-7H-purine-6-carbonitrile |
|---|---|
| Chemical name | 7-benzyl-7H-purine-6-carbonitrile |
| Formula | C13 H9 N5 |
| Calculated formula | C13 H9 N5 |
| SMILES | n1cnc2c(c1C#N)n(cn2)Cc1ccccc1 |
| Title of publication | Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines. |
| Authors of publication | Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 35 |
| Pages of publication | 15854 - 15864 |
| a | 4.9475 ± 0.0007 Å |
| b | 10.0332 ± 0.0012 Å |
| c | 21.929 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1088.5 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7206435.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206435.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206435.cif |
| 27369 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206434, 7206435, 7206436 via cif-deposit CGI script. |
7206435.cif |
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