Information card for entry 1516675

Structure parameters

• Formula: C28 H33 Fe N4 O3 S
• Calculated formula: C28 H33 Fe N4 O3 S
• SMILES: [Fe](N=O)(N=O)(Sc1ccc(cc1)OC)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(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: 27.927 ± 0.004 Å
• b: 8.0895 ± 0.0012 Å
• c: 38.227 ± 0.005 Å
• α: 90°
• β: 98.822 ± 0.002°
• γ: 90°
• Cell volume: 8534 ± 2 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No