Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017843
Preview
| Coordinates | 2017843.cif |
|---|---|
| Structure factors | 2017843.hkl |
| Original IUCr paper | HTML |
| Chemical name | 10-Benzyl-4-oxo-2,3,4,10-tetrahydropyrimido[4,5-<i>b</i>]quinolin-2-iminium chloride sesquihydrate |
|---|---|
| Formula | C18 H18 Cl N4 O2.5 |
| Calculated formula | C18 H17 Cl N4 O2.5 |
| Title of publication | 10-Benzyl-4-oxo-2,3,4,10-tetrahydropyrimido[4,5-<i>b</i>]quinolin-2-iminium chloride sesquihydrate: a polarized electronic structure within a complex hydrogen-bonded sheet structure |
| Authors of publication | Trilleras, Jorge; López, Luis G.; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o469 - o472 |
| a | 18.8725 ± 0.001 Å |
| b | 18.4777 ± 0.0008 Å |
| c | 13.417 ± 0.002 Å |
| α | 90° |
| β | 134.307 ± 0.007° |
| γ | 90° |
| Cell volume | 3348.2 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (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 2/01/78. |
2017843.cif 2017843.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. |
2017843.cif 2017843.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017843.cif 2017843.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. | 2017843.cif 2017843.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017843.cif 2017843.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017843.cif 2017843.hkl |
| 4151 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017843 via cif-deposit CGI script. |
2017843.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.