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Information card for entry 4029485
Preview
| Coordinates | 4029485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | rsgen45 |
|---|---|
| Chemical name | 3,6-Bis(3,3,3-triphenylpropynyl)pyridazine N-oxide |
| Formula | C47 H33 Cl3 N2 O |
| Calculated formula | C47 H33 Cl3 N2 O |
| SMILES | O=n1c(ccc(n1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1)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 | Rodriguez-Molina, Braulio; Ochoa, Ma Eugenia; Farfán, Norberto; Santillan, Rosa; García-Garibay, Miguel A |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 22 |
| Pages of publication | 8554 - 8565 |
| a | 14.2312 ± 0.0005 Å |
| b | 18.3897 ± 0.0006 Å |
| c | 18.4657 ± 0.0006 Å |
| α | 90° |
| β | 128.202 ± 0.002° |
| γ | 90° |
| Cell volume | 3797.6 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1999 |
| Residual factor for significantly intense reflections | 0.0961 |
| Weighted residual factors for significantly intense reflections | 0.1945 |
| Weighted residual factors for all reflections included in the refinement | 0.2454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029485.cif |
| 178473 | 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 4/02/94. |
4029485.cif |
| 114790 | 2014-05-29 | cif/ Adding structures of 4029485 via cif-deposit CGI script. |
4029485.cif |
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Users of the data should acknowledge the original authors of the
structural data.