Information card for entry 4102632

Structure parameters

• Common name: 1-CyD
• Formula: C98 H204 Fe2 N Na O107 S3
• Calculated formula: C98 H145 Fe2 N Na O104.84 S3
• SMILES: C(#[O])[Fe]1(C#[O])(C#[O])[S]2CN(C[S]1[Fe]2(C#[O])(C#[O])C#[O])c1ccc(cc1)S(=O)(=O)[O-].[C@@H]12[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]5[C@@H]([C@@H](O)[C@H](O2)[C@H](O5)CO)O)[C@@H](CO)O4)O)O)[O])O)O)O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)O)O.[C@@H]1([C@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@H]([C@H](O[C@@H]3CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]6[C@@H]([C@@H](O)[C@H](O[C@@H]6CO)O[C@H]6[C@@H]([C@H]([C@@H](O2)O[C@@H]6CO)O)O)O)O[C@@H]5CO)O)O)O[C@@H]4CO)[O])O)O[C@@H]3CO)O)O)O)[C@@H]1O)O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A Cyclodextrin Host/Guest Approach to a Hydrogenase Active Site Biomimetic Cavity
• Authors of publication: Michael L. Singleton; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8870 - 8871
• a: 15.346 ± 0.004 Å
• b: 15.422 ± 0.004 Å
• c: 17.595 ± 0.004 Å
• α: 113.517 ± 0.003°
• β: 98.507 ± 0.003°
• γ: 103.154 ± 0.003°
• Cell volume: 3582.7 ± 1.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No