Information card for entry 4304185

Structure parameters

• Formula: C37 H50 Fe N5 Na O
• Calculated formula: C37 H50 Fe N5 Na O
• SMILES: [Fe]12(N(C(=C)c3cccc([n]13)C(C)=[N]2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[N]#N.[Na][O]1CCCC1
• 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: 11.816 ± 0.004 Å
• b: 16.736 ± 0.005 Å
• c: 18.701 ± 0.006 Å
• α: 90°
• β: 98.545 ± 0.006°
• γ: 90°
• Cell volume: 3657 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 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: 0.1005
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No