Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4079000
Preview
| Coordinates | 4079000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H96 N4 Ni O4 P4 |
|---|---|
| Calculated formula | C64 H96 N4 Ni O4 P4 |
| SMILES | C1N(C[P]2(CN(C[P]1(C1CCCCC1)[Ni]12[P]2(CN(C[P]1(CN(C2)Cc1ccc(cc1)OC)C1CCCCC1)Cc1ccc(cc1)OC)C1CCCCC1)Cc1ccc(cc1)OC)C1CCCCC1)Cc1ccc(cc1)OC |
| Title of publication | Incorporating Amino Acid Esters into Catalysts for Hydrogen Oxidation: Steric and Electronic Effects and the Role of Water as a Base |
| Authors of publication | Lense, Sheri; Ho, Ming-Hsun; Chen, Shentan; Jain, Avijita; Raugei, Simone; Linehan, John C.; Roberts, John A. S.; Appel, Aaron M.; Shaw, Wendy |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 19 |
| Pages of publication | 6719 - 6731 |
| a | 11.4203 ± 0.0003 Å |
| b | 15.1266 ± 0.0004 Å |
| c | 18.8794 ± 0.0005 Å |
| α | 78.036 ± 0.001° |
| β | 76.063 ± 0.001° |
| γ | 87.36 ± 0.001° |
| Cell volume | 3096.63 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0967 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4079000.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4079000.cif |
| 178679 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/90. |
4079000.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079000.cif |
| 68499 | 2012-11-05 | cif/ Adding structures of 4079000 via cif-deposit CGI script. |
4079000.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.