Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231127
Preview
| Coordinates | 2231127.cif |
|---|---|
| Structure factors | 2231127.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dichlorido[2-({[3-(cyclohexylazaniumyl)propyl]imino}methyl)-5- methoxyphenolate]zinc |
|---|---|
| Formula | C17 H26 Cl2 N2 O2 Zn |
| Calculated formula | C17 H26 Cl2 N2 O2 Zn |
| SMILES | [Zn]1(Cl)(Cl)[N](=Cc2c(O1)cc(OC)cc2)CCC[NH2+]C1CCCCC1 |
| Title of publication | Dichlorido[2-({[3-(cyclohexylazaniumyl)propyl]imino}methyl)-5-methoxyphenolate]zinc |
| Authors of publication | Wang, Chen-Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1085 - m1086 |
| a | 25.118 ± 0.002 Å |
| b | 10.543 ± 0.001 Å |
| c | 14.992 ± 0.002 Å |
| α | 90° |
| β | 91.435 ± 0.001° |
| γ | 90° |
| Cell volume | 3968.9 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181233 (current) | 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 2/23/11. |
2231127.cif 2231127.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. |
2231127.cif 2231127.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231127.cif 2231127.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. | 2231127.cif 2231127.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231127.cif 2231127.hkl |
| 27034 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231127 via cif-deposit CGI script. |
2231127.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.