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Information card for entry 2228109
Preview
| Coordinates | 2228109.cif |
|---|---|
| Structure factors | 2228109.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Amino-5-(1-amino-2,2-dicyanovinyl)-3,3a,4,5-tetrahydro-2<i>H</i>-indene- 4-spiro-1'-cyclopentane-3a,7-dicarbonitrile‒thiophene-2-carbaldehyde (1/0.5) |
|---|---|
| Formula | C21.5 H20 N6 O0.5 S0.5 |
| Calculated formula | C21.5 H20 N6 O0.5 S0.5 |
| SMILES | N#CC(=C([C@H]1C(=C(C#N)C2=CCC[C@]2(C21CCCC2)C#N)N)N)C#N.O=Cc1cccs1.N#CC(=C([C@@H]1C(=C(C#N)C2=CCC[C@@]2(C21CCCC2)C#N)N)N)C#N.O=Cc1cccs1 |
| Title of publication | 6-Amino-5-(1-amino-2,2-dicyanovinyl)-3,3a,4,5-tetrahydro-2<i>H</i>-indene-4-spiro-1'-cyclopentane-3a,7-dicarbonitrile‒thiophene-2-carbaldehyde (1/0.5) |
| Authors of publication | Asiri, Abdullah M.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2484 - o2485 |
| a | 12.0181 ± 0.0014 Å |
| b | 13.8109 ± 0.0015 Å |
| c | 13.9 ± 0.0015 Å |
| α | 60.703 ± 0.001° |
| β | 77.841 ± 0.002° |
| γ | 89.879 ± 0.002° |
| Cell volume | 1953.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1403 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.1802 |
| Weighted residual factors for all reflections included in the refinement | 0.2161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181202 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/81. |
2228109.cif 2228109.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228109.cif 2228109.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228109.cif 2228109.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. | 2228109.cif 2228109.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228109.cif 2228109.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228109.cif 2228109.hkl |
| 5146 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228109 via cif-deposit CGI script. |
2228109.cif |
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