Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070152
Preview
| Coordinates | 4070152.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H29 Er N4 O2 |
|---|---|
| Calculated formula | C31 H29 Er N4 O2 |
| SMILES | [Er]123456789%10([n]%11c(N1C(=O)N(c1ccccc1)C(Nc1ccccc1)=[O]2)cccc%11)([cH]1[c]%10([cH]5[cH]4[cH]31)C)[c]1([cH]6[cH]7[cH]8[cH]91)C |
| Title of publication | Lanthanide-Induced Diinsertion of Isocyanates into the N−H Bond: Synthesis, Structure, and Reactivity of Organolanthanides Containing Diureido Ligands |
| Authors of publication | Sun, Yan; Zhang, Zhengxing; Wang, Xu; Li, Xiaoqing; Weng, Linhong; Zhou, Xigeng |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 21 |
| Pages of publication | 6320 |
| a | 10.386 ± 0.004 Å |
| b | 9.051 ± 0.003 Å |
| c | 14.676 ± 0.005 Å |
| α | 90° |
| β | 103.635 ± 0.004° |
| γ | 90° |
| Cell volume | 1340.7 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178590 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/01. |
4070152.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070152.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070152.cif |
| 40613 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070145, 4070146, 4070147, 4070148, 4070149, 4070150, 4070151, 4070152, 4070153, 4070154, 4070155, 4070156, 4070157, 4070158, 4070159, 4070160, 4070161, 4070162 via cif-deposit CGI script. |
4070152.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.