Information card for entry 7111498

Structure parameters

• Formula: C18 H26 Fe2 N2 O6 P2 S2
• Calculated formula: C18 H26 Fe2 N2 O6 P2 S2
• SMILES: [Fe]12([Fe]3([S]1CN(c1ccc(cc1)N(=O)=O)C[S]23)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O]
• Title of publication: An insight into the protonation property of a diiron azadithiolate complex pertinent to the active site of Fe-only hydrogenases
• Authors of publication: Dong, Weibing; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Li, Guanghua; Wang, Fujun; Sun, Licheng
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 3
• Pages of publication: 305 - 307
• a: 13.248 ± 0.003 Å
• b: 14.676 ± 0.003 Å
• c: 15.028 ± 0.003 Å
• α: 64.96 ± 0.03°
• β: 82.4 ± 0.03°
• γ: 82.83 ± 0.03°
• Cell volume: 2616.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No