Information card for entry 4333907

Structure parameters

• Formula: C38 H30 Fe N5 O2 P2 S2
• Calculated formula: C38 H30 Fe N5 O2 P2 S2
• SMILES: [Fe](N=O)(N=O)(N=C=S)N=C=S.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.9499 ± 0.0016 Å
• b: 12.589 ± 0.0019 Å
• c: 14.767 ± 0.002 Å
• α: 74.333 ± 0.004°
• β: 84.257 ± 0.004°
• γ: 68.474 ± 0.004°
• Cell volume: 1823.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No