Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7015645
Preview
Coordinates | 7015645.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | t-Butylammonium ((mu!3$-imido)(mu!3$-oxo)tris(eta$5!- pentamethylcyclopentadienyliridium(iii))) triflate, dichloromethane solvate |
---|---|
Chemical name | t-Butylammonium [(μ~3~-imido)(μ~3~-oxo)tris(η^5^-pentamethylcyclopentadienyliridium(iii))] triflate, dichloromethane solvate |
Formula | C42 H68 Cl2 F9 Ir3 N2 O10 S3 |
Calculated formula | C42 H68 Cl2 F9 Ir3 N2 O10 S3 |
SMILES | [Ir]12345([O]6[Ir]789%10([N]1(C(C)(C)C)[Ir]6%11%12%13%14[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)[c]1([c]%10([c]7([c]8([c]91C)C)C)C)C)[c]1([c]2([c]3([c]5([c]41C)C)C)C)C.C([NH3+])(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl |
Title of publication | Synthesis and X-ray crystal structure of a novel organometallic (μ3-oxido)(μ3-imido) trinuclear iridium complex. |
Authors of publication | Schau-Magnussen, Magnus; Malcho, Phillip; Herbst, Konrad; Brorson, Michael; Bendix, Jesper |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 16 |
Pages of publication | 4212 - 4216 |
a | 14.8281 ± 0.0015 Å |
b | 13.4901 ± 0.0012 Å |
c | 30.911 ± 0.004 Å |
α | 90° |
β | 116.138 ± 0.008° |
γ | 90° |
Cell volume | 5550.9 ± 1.1 Å3 |
Cell temperature | 122 ± 1 K |
Ambient diffraction temperature | 122 ± 1 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0426 |
Residual factor for significantly intense reflections | 0.0275 |
Weighted residual factors for significantly intense reflections | 0.0637 |
Weighted residual factors for all reflections included in the refinement | 0.076 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179860 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/56. |
7015645.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015645.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015645.cif |
21212 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015645, 7015646 via cif-deposit CGI script. |
7015645.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.