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Information card for entry 2241133
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| Coordinates | 2241133.cif |
|---|---|
| Structure factors | 2241133.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Dicyclohexyl-1-[3-(pyren-1-yl)propanoyl]urea |
|---|---|
| Formula | C33 H38 N2 O2 |
| Calculated formula | C33 H38 N2 O2 |
| SMILES | C(=O)(CCCc1c2ccc3cccc4ccc(cc1)c2c34)N(C1CCCCC1)C(=O)NC1CCCCC1 |
| Title of publication | Crystal structure of 1,3-dicyclohexyl-1-[3-(pyren-1-yl)propanoyl]urea |
| Authors of publication | González-Juárez, Edgar; Güizado-Rodríguez, Marisol; Barba, Victor; Tlahuext, Hugo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o737 - o738 |
| a | 9.0505 ± 0.0015 Å |
| b | 10.1845 ± 0.0017 Å |
| c | 14.571 ± 0.002 Å |
| α | 99.541 ± 0.003° |
| β | 90.315 ± 0.003° |
| γ | 92.191 ± 0.003° |
| Cell volume | 1323.4 ± 0.4 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 | 0.0657 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1198 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241133.cif 2241133.hkl |
| 158383 | 2015-09-26 | cif/ hkl/ Adding structures of 2241133 via cif-deposit CGI script. |
2241133.cif 2241133.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.