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Information card for entry 7213649
Preview
| Coordinates | 7213649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H32 N2 |
|---|---|
| Calculated formula | C34 H32 N2 |
| SMILES | c1cc(C#CC23CCC(CC2)(C#CC#CC24CCC(C#Cc5ccncc5)(CC2)CC4)CC3)ccn1 |
| Title of publication | Changing gears to neutral in a polymorph of one-dimensional arrays of cogwheel-like pairs of molecular rotors |
| Authors of publication | Bastien, Guillaume; Lemouchi, Cyprien; Allain, Magali; Wzietek, Pawel; Rodríguez-Fortea, Antonio; Canadell, Enric; Iliopoulos, Konstantinos; Gindre, Denis; Chrysos, Michael; Batail, Patrick |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 7 |
| Pages of publication | 1241 |
| a | 36.831 ± 0.003 Å |
| b | 6.1181 ± 0.0004 Å |
| c | 12.2456 ± 0.0012 Å |
| α | 90° |
| β | 99.224 ± 0.007° |
| γ | 90° |
| Cell volume | 2723.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1565 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213649.cif |
| 180467 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/36. |
7213649.cif |
| 105146 | 2014-03-11 | cif/ Adding structures of 7213649 via cif-deposit CGI script. |
7213649.cif |
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Users of the data should acknowledge the original authors of the
structural data.