Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504557
Preview
Coordinates | 1504557.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H26 B N O3 Si |
---|---|
Calculated formula | C27 H26 B N O3 Si |
SMILES | [Si]12(c3c(O[B](Oc4c1cccc4)(Oc1c2cccc1)[n]1ccccc1)cccc3)CC(C)C |
Title of publication | Fine-tuning of boron complexes with cage-shaped ligand geometry: rational design of triphenolic ligand as a template for structure control. |
Authors of publication | Yasuda, Makoto; Yoshioka, Sachiko; Nakajima, Hideto; Chiba, Kouji; Baba, Akio |
Journal of publication | Organic letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 5 |
Pages of publication | 929 - 932 |
a | 9.1369 ± 0.0003 Å |
b | 20.4629 ± 0.0005 Å |
c | 25.729 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4810.5 ± 0.2 Å3 |
Cell temperature | 296.1 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for all reflections included in the refinement | 0.0553 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504557.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504557.cif |
42171 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504557 via cif-deposit CGI script. |
1504557.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.