Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4063341
Preview
| Coordinates | 4063341.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H55 Ba N3 O |
|---|---|
| Calculated formula | C43 H55 Ba N3 O |
| SMILES | [Ba]12(N(c3c(C(C)C)cccc3C(C)C)C(=C)c3[n]2c(ccc3)C(=C)N1c1c(C(C)C)cccc1C(C)C)[O]1CCCC1.c1ccccc1 |
| Title of publication | Dearomatization and C–H Deprotonation with Heavier Group 2 Alkyls: Does Size Matter? |
| Authors of publication | Merle Arrowsmith; Michael S. Hill; Gabriele Kociok-Kḧon |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 19 |
| Pages of publication | 4203 - 4206 |
| a | 28.7452 ± 0.0003 Å |
| b | 28.7452 ± 0.0003 Å |
| c | 28.7452 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 23751.8 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 205 |
| Hermann-Mauguin space group symbol | P a -3 |
| Hall space group symbol | -P 2ac 2ab 3 |
| Residual factor for all reflections | 0.1115 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1701 |
| Weighted residual factors for all reflections included in the refinement | 0.1947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273129 (current) | 2022-02-23 | cif/4 Fixing Z values and formulae |
4063341.cif |
| 178528 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/33. |
4063341.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063341.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063341.cif |
| 1629 | 2010-10-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4063337, 4063338, 4063339, 4063340, 4063341 via cif-deposit CGI script. |
4063341.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.