Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231599
Preview
| Coordinates | 2231599.cif |
|---|---|
| Structure factors | 2231599.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-2-(4-Bromobenzylidene)indan-1-one |
|---|---|
| Formula | C16 H11 Br O |
| Calculated formula | C16 H11 Br O |
| SMILES | Brc1ccc(cc1)/C=C1\Cc2ccccc2C1=O |
| Title of publication | (<i>E</i>)-2-(4-Bromobenzylidene)indan-1-one |
| Authors of publication | Ali, Mohamed Ashraf; Ismail, Rusli; Choon, Tan Soo; Loh, Wan-Sin; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2306 - o2307 |
| a | 6.1933 ± 0.0007 Å |
| b | 4.7441 ± 0.0005 Å |
| c | 21.8572 ± 0.0019 Å |
| α | 90° |
| β | 99.108 ± 0.003° |
| γ | 90° |
| Cell volume | 634.1 ± 0.11 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0538 |
| Weighted residual factors for all reflections included in the refinement | 0.0574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231599.cif 2231599.hkl |
| 181237 | 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 2/23/15. |
2231599.cif 2231599.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. |
2231599.cif 2231599.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231599.cif 2231599.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. | 2231599.cif 2231599.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231599.cif 2231599.hkl |
| 27729 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231599 via cif-deposit CGI script. |
2231599.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.