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Information card for entry 2239707
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| Coordinates | 2239707.cif |
|---|---|
| Structure factors | 2239707.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[2,6-Bis(propan-2-yl)phenyl]-1,3-dicyclohexylguanidine |
|---|---|
| Formula | C25 H41 N3 |
| Calculated formula | C25 H41 N3 |
| SMILES | N(=C(NC1CCCCC1)NC1CCCCC1)c1c(C(C)C)cccc1C(C)C |
| Title of publication | 2-[2,6-Bis(propan-2-yl)phenyl]-1,3-dicyclohexylguanidine |
| Authors of publication | Chlupatý, Tomáš; Padělková, Zdeňka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o785 |
| a | 30.9001 ± 0.0003 Å |
| b | 9.9442 ± 0.0005 Å |
| c | 18.526 ± 0.0003 Å |
| α | 90° |
| β | 124.962 ± 0.003° |
| γ | 90° |
| Cell volume | 4665.3 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1207 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181897 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239707.cif 2239707.hkl |
| 181316 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/97. |
2239707.cif 2239707.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239707.cif 2239707.hkl |
| 118144 | 2014-06-26 | cif/ hkl/ Adding structures of 2239707 via cif-deposit CGI script. |
2239707.cif 2239707.hkl |
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Users of the data should acknowledge the original authors of the
structural data.