Information card for entry 7028905

Structure parameters

• Formula: C35 H32 Fe N2 O P2 S2
• Calculated formula: C35 H32 Fe N2 O P2 S2
• SMILES: [Fe]12([P]3(c4ccccc4)CN(c4ccccc4)C[P]1(c1ccccc1)CN(C3)c1ccccc1)(Sc1ccccc1S2)C#[O]
• Title of publication: Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site.
• Authors of publication: Orthaber, Andreas; Karnahl, Michael; Tschierlei, Stefanie; Streich, Daniel; Stein, Matthias; Ott, Sascha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4537 - 4549
• a: 10.4473 ± 0.0005 Å
• b: 17.7556 ± 0.0009 Å
• c: 17.6965 ± 0.0009 Å
• α: 90°
• β: 98.062 ± 0.001°
• γ: 90°
• Cell volume: 3250.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0711
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No