Information card for entry 4102633

Structure parameters

• Common name: TEA1
• Formula: C22 H24 Fe2 N2 O9 S3
• Calculated formula: C22 H24 Fe2 N2 O9 S3
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(S(=O)(=O)[O-])cc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[N+](CC)(CC)(CC)CC
• 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: 22.1279 ± 0.0002 Å
• b: 7.6853 ± 0.0005 Å
• c: 16.7425 ± 0.001 Å
• α: 90°
• β: 99.752 ± 0.002°
• γ: 90°
• Cell volume: 2806.1 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No