Information card for entry 7132041

Structure parameters

• Chemical name: Cp*Fe(μ3,η5:2:2-P5)Mo2[μ,κ2-PhB(N-2,6-iPr2C6H3)2]2
• Formula: C72 H97 B2 Cl4 Fe Mo2 N4 P5
• Calculated formula: C72 H97 B2 Cl4 Fe Mo2 N4 P5
• SMILES: B1(c2ccccc2)N(c2c(cccc2C(C)C)C(C)C)[Mo]2345[Mo]67(N1c1c(cccc1C(C)C)C(C)C)(N(B(c1ccccc1)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[P]123[Fe]389%10%11%12%13([c]%14([c]3([c]8([c]9([c]%10%14C)C)C)C)C)[P]61[P]7%11[P]4%12[P]52%13.C(Cl)Cl.C(Cl)Cl
• Title of publication: Cyclo-E5-bridged Trinuclear Triple-decker Complexes (E = P, As) Containing a Triply-bonded Mo2 Unit and Their Isomerisation
• Authors of publication: Lee, Meng-Wei; Balazs, Gabor; Reichl, Stephan; Zimmermann, Lisa; Scheer, Manfred; Tsai, Yi-Chou
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 12.7702 ± 0.0003 Å
• b: 13.1154 ± 0.0003 Å
• c: 24.2746 ± 0.0004 Å
• α: 90.203 ± 0.002°
• β: 90.567 ± 0.002°
• γ: 117.81 ± 0.002°
• Cell volume: 3595.75 ± 0.15 ų
• Cell temperature: 89.9 ± 0.4 K
• Ambient diffraction temperature: 89.9 ± 0.4 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No