Information card for entry 7017043

Structure parameters

• Formula: C21 H21 Cl2 Fe2 N3 O6 S2
• Calculated formula: C21 H21 Cl2 Fe2 N3 O6 S2
• SMILES: [Fe]12([Fe]3([S]1Cc1nc4ccccc4nc1C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[N]C(C)(C)C.C(Cl)Cl.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: 9.174 ± 0.004 Å
• b: 11.761 ± 0.006 Å
• c: 13.765 ± 0.007 Å
• α: 89.067 ± 0.015°
• β: 81.459 ± 0.014°
• γ: 72.711 ± 0.01°
• Cell volume: 1401.7 ± 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 significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No