Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501272
Preview
| Coordinates | 4501272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H20 N2 O5 |
|---|---|
| Calculated formula | C19 H20 N2 O5 |
| SMILES | c1(C(=O)O)ccc(cc1)N(C(=O)N(c1ccc(C(=O)O)cc1)CC)CC |
| Title of publication | U-Shaped Aromatic Ureadicarboxylic Acids as Versatile Building Blocks: Construction of Ladder and Zigzag Networks and Channels |
| Authors of publication | Hisamatsu, Shugo; Masu, Hyuma; Azumaya, Isao; Takahashi, Masahiro; Kishikawa, Keiki; Kohmoto, Shigeo |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 5387 |
| a | 9.5177 ± 0.0017 Å |
| b | 17.235 ± 0.003 Å |
| c | 10.9094 ± 0.0019 Å |
| α | 90° |
| β | 93.011 ± 0.003° |
| γ | 90° |
| Cell volume | 1787.1 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501272.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. |
4501272.cif |
| 179543 | 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 4/50/12. |
4501272.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501272.cif |
| 34832 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4501272, 4501273, 4501274, 4501275, 4501276, 4501277, 4501278 via cif-deposit CGI script. |
4501272.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.