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Information card for entry 4024978
Preview
| Coordinates | 4024978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 3,6-Bis(3,3,3-triphenylpropynyl)pyridazine |
|---|---|
| Formula | C47 H33 Cl3 N2 |
| Calculated formula | C47 H33 Cl3 N2 |
| SMILES | c1c(C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)nnc(c1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl |
| Title of publication | Synthesis, Characterization, and Rotational Dynamics of Crystalline Molecular Compasses with N-Heterocyclic Rotators |
| Authors of publication | Braulio Rodriguez-Molina; Ma. Eugenia Ochoa; Norberto Farfán; Rosa Santillan; Miguel A. García-Garibay |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 8554 - 8565 |
| a | 14.4478 ± 0.0003 Å |
| b | 18.0104 ± 0.0003 Å |
| c | 14.8609 ± 0.0004 Å |
| α | 90° |
| β | 100.879 ± 0.001° |
| γ | 90° |
| Cell volume | 3797.47 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.133 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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 |
|---|---|---|---|
| 201982 (current) | 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. |
4024978.cif |
| 178428 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/49. |
4024978.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024978.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024978.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024978.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024978.cif |
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Users of the data should acknowledge the original authors of the
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