Information card for entry 4304186

Structure parameters

• Formula: C45 H72 Fe N5 Na O3
• Calculated formula: C45 H72 Fe N5 Na O3
• SMILES: [Fe]12([N](=C(c3[n]1c(ccc3)C(C)=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[N]#[N][Na]([O](CC)CC)([O](CC)CC)[O](CC)CC
• 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: 21.657 ± 0.008 Å
• b: 19.805 ± 0.007 Å
• c: 22.505 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9653 ± 6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.103
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No