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Information card for entry 1501755
Preview
| Coordinates | 1501755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H9 N3 |
|---|---|
| Calculated formula | C10 H9 N3 |
| SMILES | N(c1c(cc(cc1)C#N)C#N)(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 | 8.0083 ± 0.001 Å |
| b | 8.1614 ± 0.0008 Å |
| c | 8.1965 ± 0.0011 Å |
| α | 85.25 ± 0.007° |
| β | 62.613 ± 0.005° |
| γ | 74.373 ± 0.007° |
| Cell volume | 457.56 ± 0.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1137 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1501755.cif |
| 176729 | 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. |
1501755.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501755.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501755.cif |
| 35104 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501755 via cif-deposit CGI script. |
1501755.cif |
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Users of the data should acknowledge the original authors of the
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