Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7005797
Preview
Coordinates | 7005797.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H77 B30 Ir3 O Se6 |
---|---|
Calculated formula | C41 H77 B30 Ir3 O Se6 |
SMILES | [Ir]123456([Se]7[Ir]89%10([Se]1[C]1%11%12%13[B]%14%15%16%10[BH]%10%17%18[BH]%19%20%21[BH]%221([BH]1%23%20[BH]%20%17%19[BH]%17%15%10[BH]%10%11%14[BH]%12%221[BH]%23%20%17%10)[C]7%13%16%18%21)[Se]([Ir]17%10%11%12([Se]9[C]9%13%14%15[BH]%16%17%18[BH]%19%209[BH]9%21%13[BH]%13%22%14[BH]%14%23%21[BH]%21%209[BH]9%17%19[BH]%17%19%16[BH]%13%14([BH]%23%219%17)[C]%15%18%22%19[Se]1)[c]1([c]7([c]%10([c]%11([c]%121C)C)C)C)C)[C]179%10[BH]%11%12%13[BH]%14%151[BH]1%167[B]7%179([BH]9%18%16[BH]%16%151[BH]1%12%14[BH]%12%14%11[BH]79([BH]%18%161%12)[C]%10%13%17%14[Se]28)OC)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1ccccc1C.c1ccccc1C |
Title of publication | Construction of trinuclear iridium clusters through ancillary ortho-carborane-1,2-diselenolato ligands, with simultaneous iridium-induced B-H activation. |
Authors of publication | Liu, Shuang; Wang, Jian-Qiang; Weng, Lin-Hong; Jin, Guo-Xin |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2007 |
Journal issue | 34 |
Pages of publication | 3792 - 3797 |
a | 13.067 ± 0.003 Å |
b | 13.95 ± 0.004 Å |
c | 20.077 ± 0.005 Å |
α | 96.226 ± 0.004° |
β | 107.169 ± 0.004° |
γ | 100.926 ± 0.004° |
Cell volume | 3380.1 ± 1.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0649 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.0844 |
Weighted residual factors for all reflections included in the refinement | 0.0941 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7005797.html
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.