Information card for entry 1517540

Structure parameters

• Formula: C27 H30 Cl Fe N4 O2 S
• Calculated formula: C27 H30 Cl Fe N4 O2 S
• SMILES: [Fe](N=O)(N=O)(Sc1ccc(cc1)Cl)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Hammett correlations as test of mechanism of CO-induced disulfide elimination from dinitrosyl iron complexes
• Authors of publication: Pulukkody, Randara; Kyran, Samuel J.; Drummond, Michael J.; Hsieh, Chung-Hung; Darensbourg, Donald J.; Darensbourg, Marcetta Y.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 3795
• a: 12.028 ± 0.003 Å
• b: 14.71 ± 0.003 Å
• c: 16.167 ± 0.004 Å
• α: 90°
• β: 104.944 ± 0.003°
• γ: 90°
• Cell volume: 2763.7 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.079
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516677
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No