Information card for entry 4078785

Structure parameters

• Formula: C71 H52 Fe2 N5 O7 P S2
• Calculated formula: C71 H52 Fe2 N5 O7 P S2
• SMILES: [Fe]12([Fe]3([S]1CN(c1ccc(C(=O)OC)cc1)C[S]23)([P](c1ccccc1)(c1ccccc1)c1ccc(cc1)C1=c2[nH]c(=C(c3[nH+]c(=C(c4[nH]c(C(=c5[nH+]c1cc5)c1ccccc1)cc4)c1ccccc1)cc3)c1ccccc1)cc2)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Structural Characterization, and Properties of Some Functionalized Phosphine-Containing Diiron Complexes As Models for the Active Site of [FeFe]-Hydrogenases
• Authors of publication: Song, Li-Cheng; Wang, Liang-Xing; Jia, Guo-Jun; Li, Qian-Li; Ming, Jiang-Bo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5081
• a: 12.102 ± 0.002 Å
• b: 14.449 ± 0.003 Å
• c: 17.298 ± 0.003 Å
• α: 78.937 ± 0.005°
• β: 85.694 ± 0.006°
• γ: 86.281 ± 0.005°
• Cell volume: 2956.2 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No