Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4127234
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4127234.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C59 H86 B K N6 O7 |
---|---|
Calculated formula | C59 H86 B K N6 O7 |
SMILES | [K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O=C(N(c1ccc(cc1)C)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[N-]c1ccc(cc1)C |
Title of publication | An Acid-Free Anionic Oxoborane Isoelectronic with Carbonyl: Facile Access and Transfer of a Terminal B═O Double Bond. |
Authors of publication | Loh, Ying Kai; Porteous, Kieran; Fuentes, M Ángeles; Do, Dinh Cao Huan; Hicks, Jamie; Aldridge, Simon |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 20 |
Pages of publication | 8073 - 8077 |
a | 12.2444 ± 0.0001 Å |
b | 15.9465 ± 0.0002 Å |
c | 30.3954 ± 0.0003 Å |
α | 90° |
β | 92.74 ± 0.001° |
γ | 90° |
Cell volume | 5928.08 ± 0.11 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0507 |
Residual factor for significantly intense reflections | 0.0422 |
Weighted residual factors for significantly intense reflections | 0.1084 |
Weighted residual factors for all reflections included in the refinement | 0.1156 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4127234.html
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.