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Information card for entry 2232540
Preview
| Coordinates | 2232540.cif |
|---|---|
| Structure factors | 2232540.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-(4-chlorophenyl)-5,6-dihydrobenzo[<i>h</i>]quinoline-3-carbonitrile‒ 3-amino-1-(4-chlorophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile (1/4) |
|---|---|
| Formula | C21.6 H14 Cl N3 |
| Calculated formula | C21.6 H14 Cl N3 |
| SMILES | N#Cc1c(c2ccc(cc2)Cl)c2CCc3c(c2c(c1N)C#N)cccc3 |
| Title of publication | 2-Amino-4-(4-chlorophenyl)-5,6-dihydrobenzo[<i>h</i>]quinoline-3-carbonitrile‒3-amino-1-(4-chlorophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile (1/4) |
| Authors of publication | Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2874 |
| a | 19.2576 ± 0.0007 Å |
| b | 9.5103 ± 0.0002 Å |
| c | 20.2266 ± 0.0007 Å |
| α | 90° |
| β | 114.018 ± 0.004° |
| γ | 90° |
| Cell volume | 3383.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (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 2/23/25. |
2232540.cif 2232540.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232540.cif 2232540.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232540.cif 2232540.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. | 2232540.cif 2232540.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232540.cif 2232540.hkl |
| 31214 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232540 via cif-deposit CGI script. |
2232540.cif |
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Users of the data should acknowledge the original authors of the
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