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Information card for entry 2230308
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| Coordinates | 2230308.cif |
|---|---|
| Structure factors | 2230308.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-Benzoyl-<i>N</i>'-(1,10-phenanthrolin-5-yl)thiourea dichloromethane hemisolvate monohydrate |
|---|---|
| Formula | C20.5 H17 Cl N4 O2 S |
| Calculated formula | C20 H16 N4 O2 S |
| SMILES | C(=S)(Nc1cc2c(c3c1cccn3)nccc2)NC(=O)c1ccccc1.O |
| Title of publication | <i>N</i>-Benzoyl-<i>N</i>'-(1,10-phenanthrolin-5-yl)thiourea dichloromethane hemisolvate monohydrate |
| Authors of publication | Mat Rashid, Fatisha Liyana; Heng, Lee Yook; Daran, Jean-Claude; Kassim, Mohammad B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1397 - o1398 |
| a | 9.385 ± 0.005 Å |
| b | 10.863 ± 0.005 Å |
| c | 10.927 ± 0.005 Å |
| α | 112.949 ± 0.005° |
| β | 103.984 ± 0.005° |
| γ | 96.641 ± 0.005° |
| Cell volume | 967.6 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230308.cif 2230308.hkl |
| 181225 | 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 2/23/03. |
2230308.cif 2230308.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. |
2230308.cif 2230308.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230308.cif 2230308.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. | 2230308.cif 2230308.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230308.cif 2230308.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230308.cif 2230308.hkl |
| 22282 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230308 via cif-deposit CGI script. |
2230308.cif |
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Users of the data should acknowledge the original authors of the
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