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Information card for entry 4106982
Preview
Coordinates | 4106982.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H20 Cl Fe N4 O4 |
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Calculated formula | C16 H20 Cl Fe N4 O4 |
SMILES | Cl[Fe]123(OC(=O)CC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)N=O.OC |
Title of publication | Structural and Electronic Characterization of Non-Heme Fe(II)-Nitrosyls as Biomimetic Models of the FeB Center of Bacterial Nitric Oxide Reductase |
Authors of publication | Timothy C. Berto; Melissa B. Hoffman; Yuki Murata; Kira B. Landenberger; E. Ercan Alp; Jiyong Zhao; Nicolai Lehnert |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 16714 - 16717 |
a | 16.493 ± 0.002 Å |
b | 6.9716 ± 0.0009 Å |
c | 17.778 ± 0.002 Å |
α | 90° |
β | 116.838 ± 0.003° |
γ | 90° |
Cell volume | 1824 ± 0.4 Å3 |
Cell temperature | 85 ± 2 K |
Ambient diffraction temperature | 85 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.033 |
Residual factor for significantly intense reflections | 0.0285 |
Weighted residual factors for significantly intense reflections | 0.076 |
Weighted residual factors for all reflections included in the refinement | 0.0794 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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