Information card for entry 7053218

Structure parameters

• Formula: C31 H54 Fe2 N6 O10 P2 S2
• Calculated formula: C31 H54 Fe2 N6 O10 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)([P](N1CCOCC1)(N1CCOCC1)N1CCOCC1)(C#[O])C#[O])([P](N1CCOCC1)(N1CCOCC1)N1CCOCC1)(C#[O])C#[O]
• Title of publication: The employment of a hydrophilic tris(morpholino)phosphine ligand in diiron propane-1,3-dithiolate complexes for potentially water-soluble iron-only hydrogenase active-site mimics
• Authors of publication: Gao, Shang; Guo, Hongling; Peng, Xiaojun; Zhao, Xing; Duan, Qian; Liang, Qingcheng; Jiang, Dayong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 5
• Pages of publication: 1437
• a: 26.495 ± 0.0019 Å
• b: 9.2581 ± 0.0007 Å
• c: 16.7981 ± 0.0012 Å
• α: 90°
• β: 94 ± 0.004°
• γ: 90°
• Cell volume: 4110.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No