Information card for entry 1516676

Structure parameters

• Formula: C31 H39 Fe N4 O2 S
• Calculated formula: C31 H39 Fe N4 O2 S
• 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: 16.745 ± 0.003 Å
• b: 8.1442 ± 0.0014 Å
• c: 22.278 ± 0.004 Å
• α: 90°
• β: 93.72 ± 0.002°
• γ: 90°
• Cell volume: 3031.8 ± 0.9 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: 0.057
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No