Information card for entry 4069329

Structure parameters

• Formula: C66 H40 Cl2 Fe4 N6 O12 S4
• Calculated formula: C66 H40 Cl2 Fe4 N6 O12 S4
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(cc1)C1=c2[nH]c(=C(c3nc(=C(c4[nH]c(cc4)C(=c4nc1cc4)c1ccccc1)c1ccccc1)cc3)c1ccc(N3C[S]4[Fe]5([Fe]4([S]5C3)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])cc1)cc2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].Clc1c(Cl)cccc1
• 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: 12.306 ± 0.008 Å
• b: 16.377 ± 0.01 Å
• c: 18.815 ± 0.011 Å
• α: 106.47 ± 0.005°
• β: 100.242 ± 0.009°
• γ: 105.804 ± 0.009°
• Cell volume: 3363 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1112
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.2137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No