Information card for entry 4112428

Structure parameters

• Common name: 1(H2NNMe2)2
• Formula: C62 H98 Fe2 N8 S
• Calculated formula: C62 H98 Fe2 N8 S
• SMILES: CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Fe](N1c1c(cccc1C(C)C)C(C)C)([NH2]N(C)C)S[Fe]1([N](c2c(cccc2C(C)C)C(C)C)=C(C)C=C(C)N1c1c(cccc1C(C)C)C(C)C)[NH2]N(C)C
• 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: 18.143 ± 0.003 Å
• b: 14.296 ± 0.002 Å
• c: 24.361 ± 0.004 Å
• α: 90°
• β: 92.63 ± 0.003°
• γ: 90°
• Cell volume: 6311.9 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No