Information card for entry 7105845

Structure parameters

• Formula: C37 H36 Cl2 Fe2 N2 O5 P2 S3
• Calculated formula: C37 H36 Cl2 Fe2 N2 O5 P2 S3
• Title of publication: Diiron species containing a cyclic PPh2NPh2 diphosphine related to the [FeFe]H2ases active site
• Authors of publication: Sondes Lounissi; Jean-Francois Capon; Frederic Gloaguen; Fatma Matoussi; Francois Petillon; Philippe Schollhammer; Jean Talarmin
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 878
• a: 16.7119 ± 0.0008 Å
• b: 12.2358 ± 0.0005 Å
• c: 19.4661 ± 0.001 Å
• α: 90°
• β: 94.263 ± 0.005°
• γ: 90°
• Cell volume: 3969.5 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• 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: 0.1014
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No