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Information card for entry 7203187
Preview
| Coordinates | 7203187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H16 N2 |
|---|---|
| Calculated formula | C16 H16 N2 |
| SMILES | n1(Cc2cc(ccc2)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 | 9.2058 ± 0.0009 Å |
| b | 5.6582 ± 0.0012 Å |
| c | 25.114 ± 0.002 Å |
| α | 90° |
| β | 96.875 ± 0.008° |
| γ | 90° |
| Cell volume | 1298.7 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.1021 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1351 |
| Weighted residual factors for all reflections included in the refinement | 0.1555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7203187.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. |
7203187.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. |
7203187.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7203187.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7203187.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203187.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203187.cif |
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Users of the data should acknowledge the original authors of the
structural data.