Information card for entry 4112954

Structure parameters

• Formula: C14 H18 Fe2 N3 O5 P S2
• Calculated formula: C14 H18 Fe2 N3 O5 P S2
• SMILES: [Fe]12([Fe]3([P]45CN6CN(C4)CN(C5)C6)([S]1CCC[S]23)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: The Hydrophilic Phosphatriazaadamantane Ligand in the Development of H2 Production Electrocatalysts: Iron Hydrogenase Model Complexes
• Authors of publication: Rosario Mejia-Rodriguez; Daesung Chong; Joseph H. Reibenspies; Manuel P. Soriaga; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 12004 - 12014
• a: 11.8502 ± 0.0016 Å
• b: 12.4174 ± 0.0018 Å
• c: 13.1985 ± 0.0018 Å
• α: 90°
• β: 94.424 ± 0.008°
• γ: 90°
• Cell volume: 1936.4 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No