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Information card for entry 4113948
Preview
| Coordinates | 4113948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C49 H33 N |
|---|---|
| Calculated formula | C49 H33 N |
| SMILES | N#Cc1c(ccc(c1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Molecular Compasses and Gyroscopes with Polar Rotors: Synthesis and Characterization of Crystalline Forms |
| Authors of publication | Zaira Dominguez; Tinh-A. V. Khuong; Hung Dang; Carlos N. Sanrame; Jose E. Nuñez; Miguel A. Garcia-Garibay |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 8827 - 8837 |
| a | 15.812 ± 0.003 Å |
| b | 20.338 ± 0.004 Å |
| c | 10.741 ± 0.002 Å |
| α | 90° |
| β | 94.226 ± 0.004° |
| γ | 90° |
| Cell volume | 3444.7 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113948.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. |
4113948.cif |
| 178910 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/39. |
4113948.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113948.cif |
| 67224 | 2012-09-20 | cif/ Adding structures of 4113948 via cif-deposit CGI script. |
4113948.cif |
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Users of the data should acknowledge the original authors of the
structural data.