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Information card for entry 4106134
Preview
| Coordinates | 4106134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound 2 |
|---|---|
| Chemical name | 1,4-bis[3-methoxy-estra-1,3,5-(10)-trien-17α-ethynyl]phenylene |
| Formula | C48 H54 O4 |
| Calculated formula | C48 H54 O4 |
| Title of publication | Anisochronous Dynamics in a Crystalline Array of Steroidal Molecular Rotors: Evidence of Correlated Motion within 1D Helical Domains |
| Authors of publication | Braulio Rodríguez-Molina; Norberto Farfán; Margarita Romero; J. Manuel Méndez-Stivalet; Rosa Santillan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 7280 - 7283 |
| a | 14.873 ± 0.002 Å |
| b | 14.873 ± 0.002 Å |
| c | 14.794 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2834.1 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0977 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106134.cif |
| 178807 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61. |
4106134.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106134.cif |
| 52925 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106134 via cif-deposit CGI script. |
4106134.cif |
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Users of the data should acknowledge the original authors of the
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