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Information card for entry 4113949
Preview
| Coordinates | 4113949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H44 N O2 |
|---|---|
| Calculated formula | C60 H44 N O2 |
| 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 | 8.4502 ± 0.0011 Å |
| b | 9.4905 ± 0.0012 Å |
| c | 14.6741 ± 0.0019 Å |
| α | 79.925 ± 0.002° |
| β | 74.716 ± 0.002° |
| γ | 76.347 ± 0.002° |
| Cell volume | 1095.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4113949.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. |
4113949.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113949.cif |
| 67225 | 2012-09-20 | cif/ Adding structures of 4113949 via cif-deposit CGI script. |
4113949.cif |
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Users of the data should acknowledge the original authors of the
structural data.