Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7202943
Preview
| Coordinates | 7202943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-Amino-1-(3,5-bis-(1-oxyl-3-oxido-4,4,5,5-tetramethyl- imidazolidin-2-yl)-benzyl)-1H-pyrimidin-2-one 2-amino-9-butyl-1,9- dihydro-purin-6-one |
|---|---|
| Formula | C36 H52 N12 O7 |
| Calculated formula | C36 H51 N12 O7 |
| SMILES | O=[N]1C(=N(=O)C(C1(C)C)(C)C)c1cc(cc(c1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)Cn1c(=O)nc(N)cc1.O=c1[nH]c(N)nc2n(cnc12)CCCC.OCC |
| Title of publication | Cytosine‒guanine base pairing in a hydrogen-bonded complex of stable open-shell molecules with S = 1 spins |
| Authors of publication | Tanaka, Hiroyuki; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 9 |
| Pages of publication | 767 |
| a | 7.596 ± 0.006 Å |
| b | 12.988 ± 0.011 Å |
| c | 20.897 ± 0.017 Å |
| α | 100.891 ± 0.011° |
| β | 95.406 ± 0.01° |
| γ | 95.522 ± 0.01° |
| Cell volume | 2002 ± 3 Å3 |
| Cell temperature | 143.1 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 significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.2666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7202943.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202943.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202943.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. |
7202943.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.