Information card for entry 4112430

Structure parameters

• Common name: 2
• Formula: C72 H109 Fe2 N6 O2 S
• Calculated formula: C72 H109 Fe2 N6 O2 S
• SMILES: CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Fe]2(N(c3ccccc3)[NH2][Fe]3(N(c4c(cccc4C(C)C)C(C)C)C(=CC(C)=[N]3c3c(cccc3C(C)C)C(C)C)C)S2)N1c1c(cccc1C(C)C)C(C)C.CCOCC.CCOCC
• 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: 14.4629 ± 0.0014 Å
• b: 36.477 ± 0.004 Å
• c: 14.7829 ± 0.0015 Å
• α: 90°
• β: 112.165 ± 0.002°
• γ: 90°
• Cell volume: 7222.6 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.1679
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No