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Information card for entry 4122909
Preview
Coordinates | 4122909.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C55 H78 Ir2 N12 O15 S4 |
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Calculated formula | C55 H66 Ir2 N12 O15 S4 |
SMILES | [Ir]12345([S]=c6n(ccn6Cc6ccc(cc6)Cn6c(=[S][Ir]789%10([S]=c%11n(Cc%12ccc(Cn%13c(=[S]1)n(cc%13)C)cc%12)ccn%11C)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)n(cc6)C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].CO.CO.CO |
Title of publication | H2-Initiated Reversible Switching between Two-Dimensional Metallacycles and Three-Dimensional Cylinders. |
Authors of publication | Han, Ying-Feng; Zhang, Long; Weng, Lin-Hong; Jin, Guo-Xin |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 41 |
Pages of publication | 14608 |
a | 12.2748 ± 0.0009 Å |
b | 16.6642 ± 0.0012 Å |
c | 18.5597 ± 0.0013 Å |
α | 105.517 ± 0.001° |
β | 106.117 ± 0.001° |
γ | 106.425 ± 0.001° |
Cell volume | 3242.3 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0565 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.1152 |
Weighted residual factors for all reflections included in the refinement | 0.1494 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
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/4122909.html
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Users of the data should acknowledge the original authors of the
structural data.