Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500923
Preview
| Coordinates | 4500923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H24.667 Br4 N4 O2.333 |
|---|---|
| Calculated formula | C21 H24.6667 Br4 N4 O2.33333 |
| SMILES | c1(O)c(Br)cc(cc1Br)C(c1cc(Br)c(O)c(Br)c1)(C)C.N12CN3CN(C1)CN(C2)C3.O |
| Title of publication | Supramolecular Organic Frameworks of Brominated Bisphenol Derivatives with Organoamines |
| Authors of publication | Lü, Jian; Han, Li-Wei; Lin, Jing-Xiang; Cao, Rong |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 3551 - 3557 |
| a | 13.575 ± 0.0019 Å |
| b | 16.7167 ± 0.0019 Å |
| c | 18.585 ± 0.003 Å |
| α | 64.667 ± 0.004° |
| β | 81.375 ± 0.006° |
| γ | 72.956 ± 0.006° |
| Cell volume | 3643 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.809 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211064 (current) | 2018-09-19 | cif/4/ Updating bibliography in entries 4500923, 4510934. Marking entry 4510934 as a duplicate of entry 4500923. |
4500923.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500923.cif |
| 179540 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/09. |
4500923.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500923.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4500923.cif |
| 34692 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500923 via cif-deposit CGI script. |
4500923.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.