Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4114600
Preview
| Coordinates | 4114600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H76 N5 Na3 O20 P2 |
|---|---|
| Calculated formula | C53 H76 N5 Na3 O20 P2 |
| SMILES | P(=O)(Oc1c(NC(=O)c2ccccc2)cccc1NC(=O)c1ccccc1)([O-])[O-].P(=O)(Oc1c(NC(=O)c2ccccc2)cccc1NC(=O)c1ccccc1)([O-])[O-].[Na+].[Na+].[Na+].OC.OC.OC.OC.OC.OC.O.OC.[NH+](CC)(CC)CC |
| Title of publication | Synthesis of Zigzag-Chain and Cyclic-Octanuclear Calcium Complexes and Hexanuclear Bulky Aryl-Phosphate Sodium Complexes with Ortho-Amide Groups: Structural Transformation Involving a Network of Inter- and Intramolecular Hydrogen Bonds |
| Authors of publication | Akira Onoda; Yusuke Yamada; Taka-aki Okamura; Mototsugu Doi; Hitoshi Yamamoto; Norikazu Ueyama |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 1052 - 1059 |
| a | 15.1649 ± 0.0013 Å |
| b | 16.8922 ± 0.0016 Å |
| c | 14.3956 ± 0.001 Å |
| α | 114.609 ± 0.001° |
| β | 109.742 ± 0.005° |
| γ | 71.321 ± 0.002° |
| Cell volume | 3085.4 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1144 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1956 |
| Weighted residual factors for all reflections included in the refinement | 0.2111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.242 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178917 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/46. |
4114600.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114600.cif |
| 67932 | 2012-10-09 | cif/ Adding structures of 4114600 via cif-deposit CGI script. |
4114600.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.