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Information card for entry 4131423
Preview
Coordinates | 4131423.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H69 N7 O Ru |
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Calculated formula | C52 H69 N7 O Ru |
SMILES | [Ru]123([n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC)([N](=O)c1ccccc1)[n]1c[nH]c(c1)C.CCCCCC |
Title of publication | Carbon-Nitrogen and Nitrogen-Nitrogen Bond Formation from Nucleophilic Attack at Coordinated Nitrosyls in Fe and Ru Heme Models. |
Authors of publication | Abucayon, Erwin G.; Powell, Douglas R.; Richter-Addo, George B |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 28 |
Pages of publication | 9495 - 9498 |
a | 9.552 ± 0.003 Å |
b | 13.686 ± 0.005 Å |
c | 19.441 ± 0.007 Å |
α | 91.654 ± 0.006° |
β | 93.988 ± 0.006° |
γ | 109.163 ± 0.005° |
Cell volume | 2391.2 ± 1.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0635 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.112 |
Weighted residual factors for all reflections included in the refinement | 0.1187 |
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/4131423.html
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