Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7151058
Preview
| Coordinates | 7151058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C69 H100 N22 O6 |
|---|---|
| Calculated formula | C69 H100 N22 O6 |
| SMILES | n1c(nc2NCc3cc(CNc4nc(nc(NCc5cc(CNc6nc(nc(n6)N(CC)CC)NCc6cc(ccc6)CNc1n2)ccc5)n4)N(CC)CC)ccc3)N(CC)CC.N1C(=O)NC(=O)C(C1=O)(CCCC)CCCC.O=C1NC(=O)C(C(=O)N1)(CCCC)CCCC |
| Title of publication | Synthesis of cyclic bis- and trismelamine derivatives and their complexation properties with barbiturates. |
| Authors of publication | Kondo, Shin-Ichi; Hayashi, Tomohiro; Sakuno, Yuichi; Takezawa, Yoko; Yokoyama, Takashi; Unno, Masafumi; Yano, Yumihiko |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | 907 - 916 |
| a | 14.995 ± 0.002 Å |
| b | 15.949 ± 0.002 Å |
| c | 17.6433 ± 0.0004 Å |
| α | 68.348 ± 0.01° |
| β | 71.33 ± 0.01° |
| γ | 88.86 ± 0.01° |
| Cell volume | 3692.2 ± 0.8 Å3 |
| Cell temperature | 113.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1391 |
| Residual factor for significantly intense reflections | 0.0836 |
| Weighted residual factors for significantly intense reflections | 0.2003 |
| Weighted residual factors for all reflections included in the refinement | 0.2368 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.83 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151058.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151058.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151058.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151058.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151058.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.