Information card for entry 4071245

Structure parameters

• Formula: C55 H43 Ag Cl2 F3 Fe3 O3 P3 S
• Calculated formula: C55 H43 Ag Cl2 F3 Fe3 O3 P3 S
• SMILES: [Ag]12[P]3([c]45[cH]6[Fe]789%10%11%124([cH]6[cH]7[cH]58)[c]4([cH]9[cH]%10[cH]%11[cH]%124)[P]1([c]14[cH]5[Fe]6789%10%111([cH]4[cH]6[cH]57)[c]1([P]2([c]24[cH]5[Fe]67%12%13%14%152([cH]4[cH]6[cH]57)[c]23[cH]%15[cH]%14[cH]%13[cH]%122)c2ccccc2)[cH]8[cH]9[cH]%10[cH]%111)c1ccccc1)c1ccccc1.Clc1ccccc1Cl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Structure and Properties of the Macrocyclic Tridentate Ferrocenylphosphine Ligand (−PhPC5H4FeC5H4−)3
• Authors of publication: Mizuta, Tsutomu; Aotani, Tomoyuki; Imamura, Yuki; Kubo, Kazuyuki; Miyoshi, Katsuhiko
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 11
• Pages of publication: 2457
• a: 13.309 ± 0.0002 Å
• b: 24.399 ± 0.0004 Å
• c: 16.317 ± 0.0003 Å
• α: 90°
• β: 106.752 ± 0.001°
• γ: 90°
• Cell volume: 5073.69 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• 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: 0.1056
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No