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Information card for entry 1501754
Preview
| Coordinates | 1501754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N3 |
|---|---|
| Calculated formula | C12 H13 N3 |
| SMILES | N(c1c(cc(cc1)C#N)C#N)(C)C(C)C |
| Title of publication | Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline. |
| Authors of publication | Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 40 |
| Pages of publication | 10823 - 10845 |
| a | 8.9832 ± 0.0004 Å |
| b | 12.6212 ± 0.0006 Å |
| c | 9.6863 ± 0.0004 Å |
| α | 90° |
| β | 92.414 ± 0.004° |
| γ | 90° |
| Cell volume | 1097.25 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501754.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501754.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501754.cif |
| 35103 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501754 via cif-deposit CGI script. |
1501754.cif |
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Users of the data should acknowledge the original authors of the
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