Information card for entry 7006142

Structure parameters

• Common name: pdt-phen
• Chemical name: pdt-phen
• Formula: C19 H14 Fe2 N2 O4 S2
• Calculated formula: C19 H14 Fe2 N2 O4 S2
• SMILES: C(#[O])[Fe]123([n]4cccc5ccc6ccc[n]1c6c45)[S]1CCC[S]2[Fe]31(C#[O])(C#[O])C#[O]
• Title of publication: Use of 1,10-phenanthroline in diiron dithiolate derivatives related to the [Fe-Fe] hydrogenase active site.
• Authors of publication: Orain, Pierre-Yves; Capon, Jean-François; Kervarec, Nelly; Gloaguen, Frédéric; Pétillon, François; Pichon, Roger; Schollhammer, Philippe; Talarmin, Jean
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 34
• Pages of publication: 3754 - 3756
• a: 13.8778 ± 0.001 Å
• b: 7.515 ± 0.0006 Å
• c: 18.8451 ± 0.0013 Å
• α: 90°
• β: 102.196 ± 0.007°
• γ: 90°
• Cell volume: 1921 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No