Information card for entry 4071243

Structure parameters

• Formula: C49 H40 Cl3 Fe3 P3
• Calculated formula: C49 H40 Cl3 Fe3 P3
• SMILES: [Fe]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)P([c]12[cH]3[Fe]4%10%11%12%13%141([c]1([cH]4[cH]%10[cH]%11[cH]%121)P([c]14[cH]%10[Fe]%11%12%15%16%17%181([c]1([cH]%11[cH]%12[cH]%15[cH]%161)P([c]15[cH]9[cH]8[cH]7[cH]61)c1ccccc1)[cH]4[cH]%17[cH]%10%18)c1ccccc1)[cH]3[cH]%13[cH]2%14)c1ccccc1.C(Cl)(Cl)Cl
• 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: 12.62 ± 0.0004 Å
• b: 13.013 ± 0.0005 Å
• c: 14.979 ± 0.0006 Å
• α: 94.816 ± 0.002°
• β: 95.71 ± 0.002°
• γ: 118.712 ± 0.001°
• Cell volume: 2122.14 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No