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Information card for entry 7203186
Preview
| Coordinates | 7203186.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H16 N2 |
|---|---|
| Calculated formula | C16 H16 N2 |
| SMILES | n1(Cc2c(cccc2)Cn2cccc2)cccc1 |
| Title of publication | Synthesis and solid state structure for a series of poly(1-pyrrolylmethyl)benzene derivatives. Control of the interplaying π–π and C–Hπ interactions? |
| Authors of publication | José Giner Planas; Carles Masalles; Reijo Sillanpää; Raikko Kivekäs; Francesc Teixidor; Clara Viñas |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Pages of publication | 75 - 83 |
| a | 5.815 ± 0.003 Å |
| b | 8.493 ± 0.003 Å |
| c | 27.344 ± 0.004 Å |
| α | 90° |
| β | 90.48 ± 0.03° |
| γ | 90° |
| Cell volume | 1350.4 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1762 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203186.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203186.cif |
| 180362 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/31. |
7203186.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7203186.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203186.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203186.cif |
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Users of the data should acknowledge the original authors of the
structural data.