Information card for entry 4064593

Structure parameters

• Formula: C63 H40 Fe2 N8 P4 S8
• Calculated formula: C63 H40 Fe2 N8 P4 S8
• SMILES: [Fe]12([n]3c(P=c4n1c1c(s4)cccc1)sc1ccccc31)[n]1c(P=c3n2c2c(s3)cccc2)sc2ccccc12.c1(ccccc1)C
• 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: 10.9059 ± 0.0005 Å
• b: 15.7471 ± 0.0008 Å
• c: 18.3411 ± 0.0009 Å
• α: 81.086 ± 0.001°
• β: 80.921 ± 0.001°
• γ: 89.216 ± 0.001°
• Cell volume: 3072.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No