Information card for entry 4333909

Structure parameters

• Formula: C48 H46 Fe N5 O2 P2 S4
• Calculated formula: C48 H46 Fe N5 O2 P2 S4
• Title of publication: Ambidentate Thiocyanate and Cyanate Ligands in Dinitrosyl Iron Complexes
• Authors of publication: Chung-Hung Hsieh; Scott M. Brothers; Joseph H. Reibenspies; Michael B. Hall; Codrina V. Popescu; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2119 - 2124
• a: 8.573 ± 0.004 Å
• b: 30.458 ± 0.015 Å
• c: 18.389 ± 0.009 Å
• α: 90°
• β: 90.078 ± 0.006°
• γ: 90°
• Cell volume: 4802 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No