Information card for entry 4122965

Structure parameters

• Common name: holmc22
• Formula: C44 H54 Cl2 Fe2 N4
• Calculated formula: C44 H54 Cl2 Fe2 N4
• SMILES: CC1=C(C(C)=[N](c2c(cccc2C)C)[Fe]2([Cl][Fe]3([Cl]2)N(c2c(cccc2C)C)C(=C(C(C)=[N]3c2c(cccc2C)C)C)C)N1c1c(cccc1C)C)C
• Title of publication: Alkali Metal Control over N-N Cleavage in Iron Complexes.
• Authors of publication: Grubel, Katarzyna; Brennessel, William W.; Mercado, Brandon Q.; Holland, Patrick L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141120101403003
• a: 12.577 ± 0.002 Å
• b: 13.577 ± 0.002 Å
• c: 13.373 ± 0.002 Å
• α: 90°
• β: 115.854 ± 0.003°
• γ: 90°
• Cell volume: 2055 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1006
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No