Information card for entry 4075065

Structure parameters

• Formula: C32 H35 Fe O4 P3 S
• Calculated formula: C32 H35 Fe O4 P3 S
• SMILES: [Fe]12345([P](OC)(OC)c6ccccc6)([P](OC)(OC)c6ccccc6)[c]6(P(=S)(C7=C5CC=C7)c5ccccc5)[cH]1[cH]2[cH]3[cH]46
• Title of publication: Reactions of Ring-Slipped Iron Complexes Derived from P(S)Ph-Bridged [1]Ferrocenophane: Synthesis of Bis(half-sandwich) Heterodinuclear Complexes
• Authors of publication: Imamura, Yuki; Kubo, Kazuyuki; Mizuta, Tsutomu; Miyoshi, Katsuhiko
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 2301
• a: 13.621 ± 0.0002 Å
• b: 16.99 ± 0.0003 Å
• c: 14.089 ± 0.0002 Å
• α: 90°
• β: 107.17 ± 0.001°
• γ: 90°
• Cell volume: 3115.18 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No