Information card for entry 4069330

Structure parameters

• Formula: C54 H39 Fe2 N5 O8 S2 Zn
• Calculated formula: C54 H39 Fe2 N5 O8 S2 Zn
• SMILES: [Fe]12([Fe]3([S]1CN(c1ccc(C4=c5[n]6[Zn]78(n9c(=C(c6cc5)c5ccccc5)ccc9=C(c5ccccc5)c5[n]7c(=C(c6ccccc6)c6n8c4cc6)cc5)[OH]C)cc1)C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].CO
• Title of publication: Synthesis, Structure, and Photoinduced Catalysis of [FeFe]-Hydrogenase Active Site Models Covalently Linked to a Porphyrin or Metalloporphyrin Moiety†
• Authors of publication: Song, Li-Cheng; Wang, Liang-Xing; Tang, Ming-Yi; Li, Chang-Gong; Song, Hai-Bin; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3834
• a: 17.693 ± 0.015 Å
• b: 17.919 ± 0.015 Å
• c: 19.18 ± 0.017 Å
• α: 109.077 ± 0.008°
• β: 110.158 ± 0.013°
• γ: 102.1 ± 0.002°
• Cell volume: 5026 ± 8 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: 0.1153
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No