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Information card for entry 2232471
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| Coordinates | 2232471.cif |
|---|---|
| Structure factors | 2232471.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>,<i>E</i>)-<i>N</i>^1^,<i>N</i>^4^-Bis(2,6-difluorobenzylidene)butane-1,4-diamine |
|---|---|
| Formula | C18 H16 F4 N2 |
| Calculated formula | C18 H16 F4 N2 |
| SMILES | Fc1cccc(c1/C=N/CCCC/N=C/c1c(F)cccc1F)F |
| Title of publication | (<i>E</i>,<i>E</i>)-<i>N</i>^1^,<i>N</i>^4^-Bis(2,6-difluorobenzylidene)butane-1,4-diamine |
| Authors of publication | Khaledi, Mohammad; Kia, Reza; Clegg, William; Harrington, Ross W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3108 |
| a | 6.4672 ± 0.0008 Å |
| b | 8.9296 ± 0.0012 Å |
| c | 14.4939 ± 0.0019 Å |
| α | 104.956 ± 0.002° |
| β | 94.474 ± 0.002° |
| γ | 93.679 ± 0.002° |
| Cell volume | 803.1 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (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 2/23/24. |
2232471.cif 2232471.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. |
2232471.cif 2232471.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2232471.cif 2232471.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232471.cif 2232471.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. | 2232471.cif 2232471.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232471.cif 2232471.hkl |
| 31133 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232471 via cif-deposit CGI script. |
2232471.cif |
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Users of the data should acknowledge the original authors of the
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