Information card for entry 7132042

Structure parameters

• Chemical name: Cp*Fe(μ3,η5:2:2-As5)Mo2[μ,κ2-PhB(N-2,6-iPr2C6H3)2]2
• Formula: C75.2 H103.4 As5 B2 Fe Mo2 N4 O1.3
• Calculated formula: C74 H101 As5 B2 Fe Mo2 N4 O
• SMILES: [Mo]12345[Mo]67([As]891[As]12[As]23[As]37[As]68[Fe]678%109123[c]1([c]8([c]6([c]7(C)[c]%101C)C)C)C)(N(c1c(cccc1C(C)C)C(C)C)B(N5c1c(C(C)C)cccc1C(C)C)c1ccccc1)N(c1c(cccc1C(C)C)C(C)C)B(N4c1c(cccc1C(C)C)C(C)C)c1ccccc1.O1CCCC1
• 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: 23.4267 ± 0.0002 Å
• b: 12.7561 ± 0.0001 Å
• c: 48.9677 ± 0.0005 Å
• α: 90°
• β: 93.741 ± 0.001°
• γ: 90°
• Cell volume: 14602 ± 0.2 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.39222 Å
• Diffraction radiation type: CuKβ
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No