Information card for entry 4084376

Structure parameters

• Formula: C46 H61 Fe N9 O
• Calculated formula: C46 H61 Fe N9 O
• SMILES: C1=CN2c3cccc4[n]3[Fe](=C3N4C=CN3c3c(cccc3C(C)C)C(C)C)(=C2N1c1c(cccc1C(C)C)C(C)C)([N]#N)[n]1ccc(cc1)N(C)C.CCOCC
• Title of publication: Electronic Structure Determination of Pyridine N-Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives.
• Authors of publication: Darmon, Jonathan M.; Yu, Renyuan Pony; Semproni, Scott P.; Turner, Zoë R; Stieber, S Chantal E; DeBeer, Serena; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5423 - 5433
• a: 11.098 ± 0.005 Å
• b: 23.513 ± 0.005 Å
• c: 16.613 ± 0.005 Å
• α: 90°
• β: 92.883 ± 0.005°
• γ: 90°
• Cell volume: 4330 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No