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Information card for entry 4511731
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| Coordinates | 4511731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4-bis(17?-hydroxy-17?-ethynyl-4-estren-3-one)-2,3-difluorobenzene |
|---|---|
| Formula | C46 H52 F2 O4 |
| Calculated formula | C46 H52 F2 O4 |
| Title of publication | Steroidal Wheel-and-Axle Host Type Molecules: Insights from Awkward Shape, Conformation,Z′ > 1 and Packing |
| Authors of publication | Ramirez-Montes, Pedro I.; Ochoa, María E.; Santillan, Rosa; Ramírez, Daniel J.; Farfán, Norberto |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4681 |
| a | 21.2058 ± 0.0007 Å |
| b | 17.4701 ± 0.0011 Å |
| c | 17.1129 ± 0.0008 Å |
| α | 90° |
| β | 125.14 ± 0.0022° |
| γ | 90° |
| Cell volume | 5184.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1999 |
| Residual factor for significantly intense reflections | 0.106 |
| Weighted residual factors for significantly intense reflections | 0.2651 |
| Weighted residual factors for all reflections included in the refinement | 0.3298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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 |
|---|---|---|---|
| 179664 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511731.cif |
| 122843 | 2014-09-06 | cif/ Updating files of 4511730, 4511731, 4511732 Original log message: Adding full bibliography for 4511730--4511732.cif. |
4511731.cif |
| 121001 | 2014-08-01 | cif/ Adding structures of 4511731 via cif-deposit CGI script. |
4511731.cif |
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Users of the data should acknowledge the original authors of the
structural data.