Information card for entry 4080566

Structure parameters

• Formula: C60 H55 B Cl2 F24 Mo P2 Zr
• Calculated formula: C60 H55 B Cl2 F24 Mo P2 Zr
• SMILES: [Mo]1234567([Cl][Zr]89%10%11%12%13%14%15([Cl]1)([c]1([P]3(CC)CC)[cH]9[cH]%10[cH]%11[cH]%121)[c]1([P]2(CC)CC)[cH]%13[cH]%14[cH]%15[cH]81)[c]1([c]5([c]6([c]7([c]41C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis, Structure, and Reactivity of Group VI Metal Complexes Bearing Group IV Metallocenyldiphosphine Moieties and a Pentamethylcyclopentadienyl Ligand
• Authors of publication: Miyazaki, Takamasa; Tanabe, Yoshiaki; Yuki, Masahiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 2007
• a: 33.5527 ± 0.0008 Å
• b: 14.4432 ± 0.0003 Å
• c: 12.7234 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6165.9 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No