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Information card for entry 2238973
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| Coordinates | 2238973.cif |
|---|---|
| Structure factors | 2238973.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[6-(1<i>H</i>-Indol-1-yl)pyridin-2-yl]-1<i>H</i>-indole-3-carbaldehyde |
|---|---|
| Formula | C22 H15 N3 O |
| Calculated formula | C22 H15 N3 O |
| SMILES | O=Cc1cn(c2c1cccc2)c1cccc(n1)n1ccc2c1cccc2 |
| Title of publication | 1-[6-(1<i>H</i>-Indol-1-yl)pyridin-2-yl]-1<i>H</i>-indole-3-carbaldehyde |
| Authors of publication | Ramathilagam, C.; Umarani, P. R.; Venkatesan, N.; Rajakumar, P.; Gunasekaran, B.; Manivannan, V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o106 |
| a | 18.2208 ± 0.0007 Å |
| b | 15.7672 ± 0.0009 Å |
| c | 11.7034 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3362.3 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 52 |
| Hermann-Mauguin space group symbol | P n n a |
| Hall space group symbol | -P 2a 2bc |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238973.cif 2238973.hkl |
| 181308 | 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 2/23/89. |
2238973.cif 2238973.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. |
2238973.cif 2238973.hkl |
| 104805 | 2014-03-11 | cif/ hkl/ Adding structures of 2238973 via cif-deposit CGI script. |
2238973.cif 2238973.hkl |
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