Information card for entry 4112429

Structure parameters

• Common name: 1(NH3)2
• Formula: C68 H112 Fe2 N6 S
• Calculated formula: C68 H112 Fe2 N6 S
• SMILES: S([Fe]1([NH3])N(c2c(cccc2C(C)C)C(C)C)C(=CC(C)=[N]1c1c(C(C)C)cccc1C(C)C)C)[Fe]1([NH3])N(c2c(cccc2C(C)C)C(C)C)C(=CC(C)=[N]1c1c(cccc1C(C)C)C(C)C)C.CCCCC.CCCCC
• Title of publication: A Sulfido-Bridged Diiron(II) Compound and Its Reactions with Nitrogenase-Relevant Substrates
• Authors of publication: Javier Vela; Sebastian Stoian; Christine J. Flaschenriem; Eckard Münck; Patrick L. Holland
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4522 - 4523
• a: 19.4 ± 0.003 Å
• b: 15.347 ± 0.002 Å
• c: 22.89 ± 0.003 Å
• α: 90°
• β: 93.836 ± 0.002°
• γ: 90°
• Cell volume: 6799.8 ± 1.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No