Information card for entry 7106972

Structure parameters

• Formula: C39 H41 Fe N O3 P2 S2
• Calculated formula: C39 H41 Fe N O3 P2 S2
• SMILES: [Fe]12([P](c3ccccc3)(c3ccccc3)CN(C[P]1(c1ccccc1)c1ccccc1)CC(OCC)OCC)(Sc1ccccc1S2)C#[O]
• Title of publication: Pentacoordinate iron complexes as functional models of the distal iron in [FeFe] hydrogenases
• Authors of publication: Maryline Beyler; Salah Ezzaher; Michael Karnahl; Marie-Pierre Santoni; Reiner Lomoth; Sascha Ott
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 42
• Pages of publication: 11662 - 11664
• a: 16.8541 ± 0.0008 Å
• b: 21.4065 ± 0.001 Å
• c: 20.3977 ± 0.001 Å
• α: 90°
• β: 95.761 ± 0.001°
• γ: 90°
• Cell volume: 7322.1 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.796
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No