Information card for entry 7103149

Structure parameters

• Common name: iPr-phen
• Formula: C21 H19 Fe2 N3 O4 S2
• Calculated formula: C21 H19 Fe2 N3 O4 S2
• SMILES: [Fe]12([Fe]34([S]1CN(C[S]23)C(C)C)([n]1cccc2ccc3ccc[n]4c3c12)C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: First insights into the protonation of dissymetrically disubstituted di-iron azadithiolate models of the [FeFe]H2ases active site.
• Authors of publication: Ezzaher, Salah; Orain, Pierre-Yves; Capon, Jean-François; Gloaguen, Frédéric; Pétillon, François Y; Roisnel, Thierry; Schollhammer, Philippe; Talarmin, Jean
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 22
• Pages of publication: 2547 - 2549
• a: 9.4906 ± 0.0013 Å
• b: 10.2311 ± 0.0015 Å
• c: 12.8702 ± 0.0019 Å
• α: 67.315 ± 0.007°
• β: 89.583 ± 0.008°
• γ: 73.043 ± 0.008°
• Cell volume: 1095 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No