Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104116
Preview
| Coordinates | 4104116.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | etsai1 |
|---|---|
| Chemical name | etsai1 |
| Formula | C20 H16 B F4 N4 O2 V |
| Calculated formula | C20 H16 B F4 N4 O2 V |
| SMILES | [V]12(=O)(=O)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.[B](F)(F)(F)[F-] |
| Title of publication | Slow Hydrogen Atom Transfer Reactions of Oxo- and Hydroxo-Vanadium Compounds: The Importance of Intrinsic Barriers |
| Authors of publication | Christopher R. Waidmann; Xin Zhou; Erin A. Tsai; Werner Kaminsky; David A. Hrovat; Weston Thatcher Borden; James M. Mayer |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4729 - 4743 |
| a | 8.092 ± 0.0002 Å |
| b | 9.351 ± 0.0003 Å |
| c | 13.391 ± 0.0004 Å |
| α | 96.331 ± 0.0011° |
| β | 100.918 ± 0.0011° |
| γ | 94.608 ± 0.0014° |
| Cell volume | 983.53 ± 0.05 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104116.cif |
| 178787 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/41. |
4104116.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4104116.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104116.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104116.cif |
| 28625 | 2011-10-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4104116 via cif-deposit CGI script. |
4104116.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.