Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4115957
Preview
| Coordinates | 4115957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C126 H132 N48 O36 Pd6 |
|---|---|
| Calculated formula | C175 H132 N38 O6 Pd6 |
| SMILES | [Pd]12([n]3cc(c4nc5nc(n4)c4c[n]([Pd]6([n]7cc(c8nc(nc(n8)c8c[n]([Pd]9([n]%10cc5ccc%10)[NH2]CC[NH2]9)ccc8)c5c[n]([Pd]8([n]9cc(c%10nc%11nc(n%10)c%10c[n]([Pd]%12([n]%13cc(c%14nc(nc(n%14)c%14c[n]1ccc%14)c1c[n]([Pd]%14([n]%15cc%11ccc%15)[NH2]CC[NH2]%14)ccc1)ccc%13)[NH2]CC[NH2]%12)ccc%10)ccc9)[NH2]CC[NH2]8)ccc5)ccc7)[NH2]CC[NH2]6)ccc4)ccc3)[NH2]CC[NH2]2.N(=O)(=O)[O-].c1(ccccc1)/C=C\c1ccccc1.c1(ccccc1)/C=C\c1ccccc1.c1(ccccc1)/C=C\c1ccccc1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Hydrophobic Assembling of a Coordination Nanobowl into a Dimeric Capsule Which Can Accommodate up to Six Large Organic Molecules |
| Authors of publication | Shu-Yan Yu; Takahiro Kusukawa; Kumar Biradha; Makoto Fujita |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2000 |
| Journal volume | 122 |
| Pages of publication | 2665 - 2666 |
| a | 20.182 ± 0.007 Å |
| b | 36.508 ± 0.013 Å |
| c | 25.441 ± 0.009 Å |
| α | 90° |
| β | 100.079 ± 0.007° |
| γ | 90° |
| Cell volume | 18456 ± 11 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2554 |
| Residual factor for significantly intense reflections | 0.1471 |
| Weighted residual factors for significantly intense reflections | 0.322 |
| Weighted residual factors for all reflections included in the refinement | 0.3508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.558 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178930 (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 4/11/59. |
4115957.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115957.cif |
| 70521 | 2012-12-26 | cif/ Adding structures of 4115957 via cif-deposit CGI script. |
4115957.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.