Information card for entry 4112955

Structure parameters

• Formula: C19 H30 Fe2 N6 O4 P2 S2
• Calculated formula: C19 H30 Fe2 N6 O4 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])[P]12CN3CN(C1)CN(C2)C3)(C#[O])(C#[O])[P]12CN3CN(C1)CN(C2)C3
• 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: 12.8193 ± 0.001 Å
• b: 24.0187 ± 0.0019 Å
• c: 8.433 ± 0.0007 Å
• α: 90°
• β: 105.569 ± 0.001°
• γ: 90°
• Cell volume: 2501.3 ± 0.3 ų
• Cell temperature: 383 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No