Information card for entry 4108671

Structure parameters

• Formula: C28 H42 Fe2 N2 S2
• Calculated formula: C28 H42 Fe2 N2 S2
• SMILES: [Fe]123456([S]([Fe]789%10([S]1C)([NH]=[N]2c1ccccc1)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Nitrogenase Model Complexes [Cp*Fe(μ-SR1)2(μ-η2-R2N=NH)FeCp*] (R1= Me, Et; R2= Me, Ph; Cp* = η5-C5Me5): Synthesis, Structure, and Catalytic N-N Bond Cleavage of Hydrazines on Diiron Centers
• Authors of publication: Yanhui Chen; Yuhan Zhou; Pingping Chen; Yinsong Tao; Yang Li; Jingping Qu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15250 - 15251
• a: 9.9455 ± 0.0005 Å
• b: 15.1956 ± 0.0008 Å
• c: 18.9528 ± 0.001 Å
• α: 90°
• β: 104.19 ± 0.003°
• γ: 90°
• Cell volume: 2776.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No