Information card for entry 4304190

Structure parameters

• Formula: C51 H101 Fe N8 Na O2
• Calculated formula: C74 H101 Fe N8 Na O2
• SMILES: CC1=[N](c2c(C(C)C)cccc2C(C)C)[Fe]2([n]3c1cccc3C(=[N]2c1c(cccc1C(C)C)C(C)C)C)([N]#N)c1cc([n]2c(c1)C(=[N]1c3c(C(C)C)cccc3C(C)C)C)C(=[N]([Na]12([O]1CCCC1)[O]1CCCC1)c1c(C(C)C)cccc1C(C)C)C
• 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: 13.396 ± 0.004 Å
• b: 15.014 ± 0.005 Å
• c: 23.226 ± 0.007 Å
• α: 71.351 ± 0.005°
• β: 77.27 ± 0.005°
• γ: 68.453 ± 0.006°
• Cell volume: 4089 ± 2 ų
• Cell temperature: 206 ± 2 K
• Ambient diffraction temperature: 206 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1562
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.2291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No