Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228084
Preview
| Coordinates | 2228084.cif |
|---|---|
| Structure factors | 2228084.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-Methoxybenzaldehyde (5-bromopyrimidin-2-yl)hydrazone monohydrate |
|---|---|
| Formula | C12 H13 Br N4 O2 |
| Calculated formula | C12 H13 Br N4 O2 |
| SMILES | Brc1cnc(nc1)N/N=C/c1ccc(OC)cc1.O |
| Title of publication | 4-Methoxybenzaldehyde (5-bromopyrimidin-2-yl)hydrazone monohydrate |
| Authors of publication | Fun, Hoong-Kun; Loh, Wan-Sin; Nayak, Suresh P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2467 |
| a | 13.0606 ± 0.0003 Å |
| b | 60.5887 ± 0.001 Å |
| c | 6.5618 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5192.51 ± 0.17 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0507 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228084.cif 2228084.hkl |
| 181201 | 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 2/22/80. |
2228084.cif 2228084.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. |
2228084.cif 2228084.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228084.cif 2228084.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. | 2228084.cif 2228084.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228084.cif 2228084.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228084.cif 2228084.hkl |
| 5121 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228084 via cif-deposit CGI script. |
2228084.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.