Information card for entry 7024756

Structure parameters

• Formula: C17 H16 Fe2 N3 O5 P S2
• Calculated formula: C17 H16 Fe2 N3 O5 P S2
• SMILES: [Fe]12([Fe]3([S]1c1c([S]23)cccc1)(C#[O])(C#[O])C#[O])([P]12CN3CN(C1)CN(C2)C3)(C#[O])C#[O]
• Title of publication: Electronic and geometric effects of phosphatriazaadamantane ligands on the catalytic activity of an [FeFe] hydrogenase inspired complex.
• Authors of publication: Vannucci, Aaron K.; Wang, Shihua; Nichol, Gary S.; Lichtenberger, Dennis L.; Evans, Dennis H.; Glass, Richard S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 3050 - 3056
• a: 18.83 ± 0.0006 Å
• b: 7.8828 ± 0.0002 Å
• c: 14.7548 ± 0.0005 Å
• α: 90°
• β: 111.827 ± 0.002°
• γ: 90°
• Cell volume: 2033.09 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0615
• 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