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Information card for entry 4326344
Preview
| Coordinates | 4326344.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C9 H14 N2 |
|---|---|
| Calculated formula | C9 H14 N2 |
| SMILES | Nc1c(cccc1)CN(C)C |
| Title of publication | Tetrylenes Chelated by Hybrid Amido-Amino Ligand: Derivatives of 2-[(N,N-Dimethylamino)methyl]aniline |
| Authors of publication | Hana Vaňkátová; Lies Broeckaert; Frank De Proft; Roman Olejník; Jan Turek; Zdeňka Padělková; Aleš R°užička |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 9454 - 9464 |
| a | 7.869 ± 0.0012 Å |
| b | 5.445 ± 0.0011 Å |
| c | 10.9081 ± 0.0012 Å |
| α | 90° |
| β | 108.799 ± 0.014° |
| γ | 90° |
| Cell volume | 442.44 ± 0.13 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4326344.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4326344.cif |
| 179366 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/63. |
4326344.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326344.cif |
| 48508 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4326344 via cif-deposit CGI script. |
4326344.cif |
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Users of the data should acknowledge the original authors of the
structural data.