Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4075630
Preview
| Coordinates | 4075630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C63 H63 B9 Cl2 Ir N2 O5 P2 Re |
|---|---|
| Calculated formula | C63.65 H55 B9 Cl2 Ir N2 O5 P2 Re |
| SMILES | [Ir]123456(C#[O])(C#[O])[C]78([BH]9%102[BH]2%115[B]5%121([H][Re]6%12([NH2]c1ccc(cc1)C)(C#[O])(C#[O])C#[O])[BH]164[BH]437[BH]389[BH]764[BH]251[BH]%10%1137)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.Cc1ccccc1 |
| Title of publication | Construction of Metal Butterflies on a Metallacarborane Scaffold. 1. Synthesis and Structures of Bimetallic Precursors§ |
| Authors of publication | McGrath, Thomas D.; Du, Shaowu; Hodson, Bruce E.; Lu, Xiu Lian; Stone, F. Gordon A. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 19 |
| Pages of publication | 4444 |
| a | 11.2164 ± 0.0003 Å |
| b | 15.8298 ± 0.0005 Å |
| c | 18.7704 ± 0.0006 Å |
| α | 80.508 ± 0.002° |
| β | 75.686 ± 0.002° |
| γ | 79.363 ± 0.002° |
| Cell volume | 3148.8 ± 0.17 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178645 (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 4/07/56. |
4075630.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075630.cif |
| 49358 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075625, 4075626, 4075627, 4075628, 4075629, 4075630 via cif-deposit CGI script. |
4075630.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.