Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8101816
Preview
| Coordinates | 8101816.cif |
|---|
| Common name | Me-Butiphane Rh (NBD) |
|---|---|
| Chemical name | (η^4^-norborna-2,5-dien)-(2,3-bis((S,S)-2,5-dimethyl- phospholanyl)-benzothiophene)-rhodium(I) tetrafluoroborate |
| Formula | C27 H36 B F4 P2 Rh S |
| Calculated formula | C27 H36 B F4 P2 Rh S |
| SMILES | [Rh]1234([P]5(c6sc7c(c6[P]61[C@H](CC[C@@H]6C)C)cccc7)[C@H](CC[C@@H]5C)C)[CH]1=[CH]2C2[CH]3=[CH]4C1C2.[B](F)(F)(F)[F-] |
| Title of publication | Crystal structure of (h^4^-norborna-2,5-dien){2,3-bis[(S,S)-2,5-dimethyl- phospholanyl]benzothiophene}rhodium(I) tetrafluoroborate, [Rh(C~7~H~8~) (C~20~H~28~P~2~S)][BF~4~] |
| Authors of publication | H.-J. Drexler; J.-T. Sun; D. Heller; U. Berens; M. Kesselgruber |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 435 - 436 |
| a | 9.476 ± 0.0019 Å |
| b | 16.223 ± 0.003 Å |
| c | 18.615 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2861.7 ± 1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.765 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101816.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101816.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101816.cif |
| 12555 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101816 via cif-deposit CGI script. |
8101816.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.