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Information card for entry 4105082
Preview
Coordinates | 4105082.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C100 H124 N6 O14 Zn |
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Calculated formula | C100 H124 N6 O14 Zn |
SMILES | [Zn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)C#Cc1ccc(cc1)C(=O)OC1CC([N](=O)C(C1)(C)C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)C#Cc1ccc(cc1)C(=O)OC1CC([N](=O)C(C1)(C)C)(C)C)([O]1CCOCC1)[O]1CCOCC1.O1CCOCC1.O1CCOCC1 |
Title of publication | Probing Flexibility in Porphyrin-Based Molecular Wires Using Double Electron Electron Resonance |
Authors of publication | Janet E. Lovett; Markus Hoffmann; Arjen Cnossen; Alexander T. J. Shutter; Hannah J. Hogben; Christopher W. M. Kay; Christiane R. Timmel; Harry L. Anderson |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2009 |
Journal volume | 131 |
Pages of publication | 13852 - 13859 |
a | 12.691 ± 0.005 Å |
b | 19.134 ± 0.007 Å |
c | 20.044 ± 0.007 Å |
α | 68.881 ± 0.005° |
β | 89.92 ± 0.005° |
γ | 89.596 ± 0.005° |
Cell volume | 4540 ± 3 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1262 |
Residual factor for significantly intense reflections | 0.073 |
Weighted residual factors for all reflections | 0.1061 |
Weighted residual factors for significantly intense reflections | 0.0868 |
Weighted residual factors for all reflections included in the refinement | 0.0868 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.3046 |
Diffraction radiation wavelength | 0.6939 Å |
Diffraction radiation type | synchrotron |
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/4105082.html
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