Information card for entry 4064594

Structure parameters

• Formula: C40 H26 Fe2 N4 O2 P2 S4
• Calculated formula: C40 H26 Fe2 N4 O2 P2 S4
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]12345(C#[O])[P](c2nc3ccccc3s2)(c2nc3ccccc3s2)[Fe]2345(C#[O])([cH]6[cH]2[cH]3[cH]4[cH]56)[P]1(c1nc2ccccc2s1)c1nc2ccccc2s1
• Title of publication: Flexibility First—AJanus-HeadLigand in Iron Coordination
• Authors of publication: Kling, Christian; Leusser, Dirk; Stey, Thomas; Stalke, Dietmar
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 9
• Pages of publication: 2461
• a: 9.3115 ± 0.0004 Å
• b: 9.8585 ± 0.0004 Å
• c: 11.8692 ± 0.0005 Å
• α: 114.377 ± 0.001°
• β: 95.598 ± 0.001°
• γ: 110.56 ± 0.001°
• Cell volume: 890.86 ± 0.07 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No