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Information card for entry 2018149
Preview
| Coordinates | 2018149.cif |
|---|---|
| Structure factors | 2018149.hkl |
| Original IUCr paper | HTML |
| Common name | β-carboline norharman |
|---|---|
| Chemical name | 9<i>H</i>-pyrido[3,4-<i>b</i>]indole |
| Formula | C11 H8 N2 |
| Calculated formula | C11 H8 N2 |
| SMILES | c1c2c(ccn1)c1c(cccc1)[nH]2 |
| Title of publication | β-Carboline (norharman) |
| Authors of publication | Thatcher, Robert J.; Douthwaite, Richard E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o241 - o243 |
| a | 5.8272 ± 0.0004 Å |
| b | 9.8245 ± 0.0004 Å |
| c | 14.3943 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 824.06 ± 0.09 Å3 |
| Cell temperature | 110.3 K |
| Ambient diffraction temperature | 110.3 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018149.cif 2018149.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018149.cif 2018149.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018149.cif 2018149.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. | 2018149.cif 2018149.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018149.cif 2018149.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2018149.cif 2018149.hkl |
| 23086 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2018149 via cif-deposit CGI script. |
2018149.cif |
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Users of the data should acknowledge the original authors of the
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