Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4350686
Preview
| Coordinates | 4350686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | holmb02 |
|---|---|
| Chemical name | 5 |
| Formula | C51 H37 B Cl2 N6 Ni O |
| Calculated formula | C51 H37 B Cl2 N6 Ni O |
| SMILES | [Ni]123([Cl]c4c(O1)c(Cl)ccc4)[n]1n([BH](n4[n]2c(cc4c2ccccc2)c2ccccc2)n2[n]3c(cc2c2ccccc2)c2ccccc2)c(cc1c1ccccc1)c1ccccc1 |
| Title of publication | Structural and spectroscopic characterization of iron(II), cobalt(II), and nickel(II) ortho-dihalophenolate complexes: insights into metal-halogen secondary bonding. |
| Authors of publication | Machonkin, Timothy E.; Boshart, Monica D.; Schofield, Jeremy A.; Rodriguez, Meghan M.; Grubel, Katarzyna; Rokhsana, Dalia; Brennessel, William W.; Holland, Patrick L. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 18 |
| Pages of publication | 9837 - 9848 |
| a | 12.3898 ± 0.0011 Å |
| b | 14.2664 ± 0.0013 Å |
| c | 15.4042 ± 0.0013 Å |
| α | 63.969 ± 0.002° |
| β | 84.152 ± 0.002° |
| γ | 71.45 ± 0.002° |
| Cell volume | 2317.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.097 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301841 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/35/ Each referenced PubChem compound corresponds to the full crystal structure. |
4350686.cif |
| 239985 | 2019-11-25 | cif/ Adding structures of 4350682, 4350683, 4350684, 4350685, 4350686, 4350687 via cif-deposit CGI script. |
4350686.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.