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Information card for entry 4064899
Preview
Coordinates | 4064899.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C80 H102 Cl2 F12 Ir6 N8 O12 S4 |
---|---|
Calculated formula | C80 H102 Cl2 F12 Ir6 N8 O12 S4 |
SMILES | [Ir]12345(c6[n]7[Ir]89%10%11([n]%12c1c[n]([Ir]1%13%14%15([n]%16cc%17[Ir]%18%19%20%21(c%22[n]([Ir]%23%24%25%26([n]%17cc%16)[c]%16([c]%23([c]%24([c]%25([c]%26%16C)C)C)C)C)cc[n]([Ir]%16%17%23%24([n](c6)cc7)(Cl)[c]6([c]%16([c]%17([c]%23([c]%246C)C)C)C)C)c%22)[c]6([c]%18([c]%19([c]%20([c]%216C)C)C)C)C)(Cl)[c]6([c]1([c]%13([c]%14([c]%156C)C)C)C)C)cc%12)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F |
Title of publication | Discrete Iridamacrocycle Formation via C‒H Activation of an N-Heterocycle |
Authors of publication | Yu, Wei-Bin; Lin, Yue-Jian; Jin, Guo-Xin |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 14 |
Pages of publication | 3905 |
a | 15.821 ± 0.006 Å |
b | 31.134 ± 0.012 Å |
c | 21.92 ± 0.008 Å |
α | 90° |
β | 109.851 ± 0.005° |
γ | 90° |
Cell volume | 10156 ± 7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.1049 |
Residual factor for significantly intense reflections | 0.0529 |
Weighted residual factors for significantly intense reflections | 0.1157 |
Weighted residual factors for all reflections included in the refinement | 0.1261 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.844 |
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/4064899.html
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