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Information card for entry 2231463
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| Coordinates | 2231463.cif |
|---|---|
| Structure factors | 2231463.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 6,7,6',7'-Tetraphenyl-2,2'-bi[1,3-dithia-5,8- diazacyclopenta[<i>b</i>]naphthalenylidene] chloroform disolvate |
|---|---|
| Chemical name | 2-{6,7-dimethyl-2<i>H</i>-[1,3]dithiolo[4,5-<i>g</i>]quinoxalin-2-ylidene}- 6,7-dimethyl-2<i>H</i>-[1,3]dithiolo[4,5-<i>g</i>]quinoxaline |
| Formula | C44 H26 Cl6 N4 S4 |
| Calculated formula | C44 H26 Cl6 N4 S4 |
| SMILES | S1C(Sc2cc3nc(c4ccccc4)c(nc3cc12)c1ccccc1)=C1Sc2cc3c(nc(c(n3)c3ccccc3)c3ccccc3)cc2S1.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | 6,7,6',7'-Tetraphenyl-2,2'-bi[1,3-dithia-5,8-diazacyclopenta[<i>b</i>]naphthalenylidene] chloroform disolvate |
| Authors of publication | Bolligarla, Ramababu; Durgaprasad, Gummadi; Das, Samar K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2231 - o2232 |
| a | 14.5359 ± 0.0011 Å |
| b | 14.7543 ± 0.0011 Å |
| c | 39.771 ± 0.003 Å |
| α | 90° |
| β | 97.616 ± 0.002° |
| γ | 90° |
| Cell volume | 8454.3 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
2231463.cif 2231463.hkl |
| 181236 | 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 2/23/14. |
2231463.cif 2231463.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. |
2231463.cif 2231463.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231463.cif 2231463.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. | 2231463.cif 2231463.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231463.cif 2231463.hkl |
| 27588 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231463 via cif-deposit CGI script. |
2231463.cif |
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Users of the data should acknowledge the original authors of the
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