Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228499
Preview
| Coordinates | 2228499.cif |
|---|---|
| Structure factors | 2228499.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquadichloridobis[quinazolin-4(1<i>H</i>)-one-κ<i>N</i>^3^]copper(II) |
|---|---|
| Formula | C16 H16 Cl2 Cu N4 O4 |
| Calculated formula | C16 H16 Cl2 Cu N4 O4 |
| SMILES | C1Nc2ccccc2C(=O)[N]=1[Cu](Cl)([OH2])([N]1=CNc2ccccc2C1=O)(Cl)[OH2] |
| Title of publication | Diaquadichloridobis[quinazolin-4(1<i>H</i>)-one-κ<i>N</i>^3^]copper(II) |
| Authors of publication | Turgunov, Kambarali; Shomurotova, Shirin; Mukhamedov, Nasir; Tashkhodjaev, Bakhodir |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1680 |
| a | 6.7438 ± 0.0003 Å |
| b | 18.5328 ± 0.0008 Å |
| c | 6.7831 ± 0.0003 Å |
| α | 90° |
| β | 90.735 ± 0.003° |
| γ | 90° |
| Cell volume | 847.69 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (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 2/22/84. |
2228499.cif 2228499.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. |
2228499.cif 2228499.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228499.cif 2228499.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. | 2228499.cif 2228499.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228499.cif 2228499.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228499.cif 2228499.hkl |
| 5793 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228492, 2228493, 2228494, 2228495, 2228496, 2228497, 2228498, 2228499, 2228500, 2228501 via cif-deposit CGI script. |
2228499.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.