Information card for entry 7112922

Structure parameters

• Formula: C37 H29 Cl2 Fe2 N O4 P2 S2
• Calculated formula: C37 H29 Cl2 Fe2 N O4 P2 S2
• SMILES: C1N(C[P](c2ccccc2)(c2ccccc2)[Fe]23(C#[O])([P]1(c1ccccc1)c1ccccc1)[S]1c4c(c(ccc4Cl)Cl)[S]2[Fe]31(C#[O])(C#[O])C#[O])C
• Title of publication: Directing protonation in [FeFe] hydrogenase active site models by modifications in their second coordination sphere.
• Authors of publication: Ezzaher, Salah; Gogoll, Adolf; Bruhn, Clemens; Ott, Sascha
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 31
• Pages of publication: 5775 - 5777
• a: 15.8131 ± 0.0009 Å
• b: 25.2997 ± 0.0013 Å
• c: 18.4815 ± 0.0009 Å
• α: 90°
• β: 92.763 ± 0.004°
• γ: 90°
• Cell volume: 7385.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.1291
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No