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Information card for entry 2231596
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| Coordinates | 2231596.cif |
|---|---|
| Structure factors | 2231596.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-Bis[3,5-bis(2,6-diisopropylphenyl)phenyl]butane-2,3-diimine |
|---|---|
| Formula | C64 H80 N2 |
| Calculated formula | C64 H80 N2 |
| SMILES | CC(c1cccc(c1c1cc(/N=C(/C(=N/c2cc(cc(c2)c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)C)C)cc(c1)c1c(cccc1C(C)C)C(C)C)C(C)C)C |
| Title of publication | <i>N</i>,<i>N</i>'-Bis[3,5-bis(2,6-diisopropylphenyl)phenyl]butane-2,3-diimine |
| Authors of publication | Lohr, Tracy L.; Piers, Warren E.; Parvez, Masood |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2281 |
| a | 8.512 ± 0.003 Å |
| b | 11.513 ± 0.003 Å |
| c | 16.501 ± 0.006 Å |
| α | 101.456 ± 0.018° |
| β | 97.471 ± 0.013° |
| γ | 99.505 ± 0.017° |
| Cell volume | 1540.8 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0874 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.1831 |
| Weighted residual factors for all reflections included in the refinement | 0.1966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181237 (current) | 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 2/23/15. |
2231596.cif 2231596.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. |
2231596.cif 2231596.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231596.cif 2231596.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231596.cif 2231596.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231596.cif 2231596.hkl |
| 27726 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231596 via cif-deposit CGI script. |
2231596.cif |
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Users of the data should acknowledge the original authors of the
structural data.