Information card for entry 4304189

Structure parameters

• Formula: C82 H118 Fe2 N10 Na3 O4
• Calculated formula: C82 H118 Fe2 N10 Na3 O4
• SMILES: [Fe]12([N]3([Na]([O]4CCCC4)[O]4CCCC4)([Na]([O]4CCCC4)[O]4CCCC4)C(C=CC=C3C(=[N]1c1c(cccc1C(C)C)C(C)C)C)=C(C)N2c1c(C(C)C)cccc1C(C)C)[N]#[N][Na][N]12[Fe]3([N](=C(C)C2=CC=CC1=C(N3c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[N]#N
• Title of publication: Multiple Pathways for Dinitrogen Activation during the Reduction of an Fe Bis(iminepyridine) Complex
• Authors of publication: Jennifer Scott; Indu Vidyaratne; Ilia Korobkov; Sandro Gambarotta; Peter H. M. Budzelaar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 896 - 911
• a: 18.343 ± 0.003 Å
• b: 22.444 ± 0.003 Å
• c: 20.117 ± 0.003 Å
• α: 90°
• β: 95.84 ± 0.002°
• γ: 90°
• Cell volume: 8239 ± 2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• 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: 0.1783
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No