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Information card for entry 2231595
Preview
| Coordinates | 2231595.cif |
|---|---|
| Structure factors | 2231595.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2-Bis{[3,5-bis(2,6-diisopropylphenyl)phenyl]imino}acenaphthene toluene monosolvate |
|---|---|
| Formula | C79 H88 N2 |
| Calculated formula | C79 H88 N2 |
| SMILES | CC(c1cccc(c1c1cc(/N=C2/C(=N/c3cc(cc(c3)c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)c3c4c2cccc4ccc3)cc(c1)c1c(cccc1C(C)C)C(C)C)C(C)C)C.Cc1ccccc1 |
| Title of publication | 1,2-Bis{[3,5-bis(2,6-diisopropylphenyl)phenyl]imino}acenaphthene toluene monosolvate |
| 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 | o2280 |
| a | 10.4847 ± 0.0002 Å |
| b | 10.8571 ± 0.0003 Å |
| c | 14.8431 ± 0.0003 Å |
| α | 77.447 ± 0.001° |
| β | 82.283 ± 0.001° |
| γ | 85.908 ± 0.001° |
| Cell volume | 1632.76 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1618 |
| Weighted residual factors for all reflections included in the refinement | 0.1631 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2231595.cif 2231595.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. |
2231595.cif 2231595.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231595.cif 2231595.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. | 2231595.cif 2231595.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231595.cif 2231595.hkl |
| 27725 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231595 via cif-deposit CGI script. |
2231595.cif |
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Users of the data should acknowledge the original authors of the
structural data.