Information card for entry 7017038

Structure parameters

• Formula: C40 H30 Fe2 N2 O5 P2 S2
• Calculated formula: C40 H30 Fe2 N2 O5 P2 S2
• SMILES: [Fe]12([Fe]3([S]1Cc1nc4ccccc4nc1C[S]23)(C#[O])(C#[O])C#[O])([P](CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Synthesis and characterization of diiron dithiolate complexes containing a quinoxaline bridge.
• Authors of publication: Xu, Fenfen; Du, Shaowu; Liu, Yuping; Hassan, Jacqueline; Zhang, Jie; Bond, Alan M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 41
• Pages of publication: 10907 - 10917
• a: 9.2471 ± 0.0006 Å
• b: 12.8115 ± 0.0008 Å
• c: 16.3337 ± 0.001 Å
• α: 98.516 ± 0.004°
• β: 95.659 ± 0.002°
• γ: 96.527 ± 0.003°
• Cell volume: 1888.1 ± 0.2 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 significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No