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Information card for entry 4500760
Preview
| Coordinates | 4500760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C27 H24 N4 O5 |
|---|---|
| Calculated formula | C27 H24 N4 O5 |
| SMILES | OC(=O)c1ccc(N(C(=O)N(c2ccc(C(=O)O)cc2)C)C)cc1.n1ccc(c2ccncc2)cc1 |
| Title of publication | U-Shaped Ureadicarboxylic Acid as a Versatile Folding Unit for Construction of Zigzag-type Architecture |
| 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 | 5 |
| Pages of publication | 1453 |
| a | 20.222 ± 0.002 Å |
| b | 6.6626 ± 0.0007 Å |
| c | 18.9969 ± 0.0019 Å |
| α | 90° |
| β | 114.095 ± 0.001° |
| γ | 90° |
| Cell volume | 2336.5 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0588 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4500760.cif |
| 179538 | 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 4/50/07. |
4500760.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500760.cif |
| 34623 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500759, 4500760, 4500761, 4500762, 4500763 via cif-deposit CGI script. |
4500760.cif |
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Users of the data should acknowledge the original authors of the
structural data.