Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4345618
Preview
| Coordinates | 4345618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62.5 H63 B N2 |
|---|---|
| Calculated formula | C62.5 H63 B N2 |
| Title of publication | Diverse Bonding Activations in the Reactivity of a Pentaphenylborole toward Sodium Phosphaethynolate: Heterocycle Synthesis and Mechanistic Studies. |
| Authors of publication | Li, Yan; Siwatch, Rahul Kumar; Mondal, Totan; Li, Yongxin; Ganguly, Rakesh; Koley, Debasis; So, Cheuk-Wai |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2017 |
| Journal volume | 56 |
| Journal issue | 7 |
| Pages of publication | 4112 - 4120 |
| a | 11.0957 ± 0.0003 Å |
| b | 11.765 ± 0.0003 Å |
| c | 19.1624 ± 0.0005 Å |
| α | 94.6072 ± 0.0018° |
| β | 100.209 ± 0.0016° |
| γ | 92.3143 ± 0.0017° |
| Cell volume | 2450.12 ± 0.11 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 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 all reflections | 0.0807 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4345618.cif |
| 194727 | 2017-04-04 | cif/ Adding structures of 4345615, 4345616, 4345617, 4345618 via cif-deposit CGI script. |
4345618.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.