Information card for entry 4081253

Structure parameters

• Common name: tetracarbonyldicyclopentadienyldimolybdenum[phenylethynyldimethylphenylsilane]- tricarbonylmolybdenum
• Chemical name: heptacarbonyl-1kappa3C,2kappa2C,3kappa2C-dicyclopentadienyl-2(eta5),3(eta5)- [mu3-dimethyl[phenyl-1(eta6)](phenylethynyl-2kappa2C,C':3kappa2C,C')silane]- 1-molybdenum(0)-2,3-bis[molybdenum(I)](Mo2-Mo3)
• Formula: C33 H26 Mo3 O7 Si
• Calculated formula: C33 H26 Mo3 O7 Si
• SMILES: [Mo]12345(C#[O])(C#[O])(C#[O])[cH]6[cH]1[cH]2[cH]3[cH]4[c]56[Si](C)(C)[C]12[Mo]34567([Mo]89%10%111([C]=23c1ccccc1)([cH]1[cH]%11[cH]%10[cH]9[cH]81)(C#[O])C#[O])([cH]1[cH]4[cH]5[cH]6[cH]71)(C#[O])C#[O]
• Title of publication: Transition-Metal Complexes Containing Alkynylsilyl Functionalized η6-Arene Ligands
• Authors of publication: Hoffmann, Florian; Wagler, Jörg; Roewer, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4531
• a: 18.8575 ± 0.001 Å
• b: 11.3366 ± 0.0008 Å
• c: 15.0233 ± 0.001 Å
• α: 90°
• β: 103.863 ± 0.003°
• γ: 90°
• Cell volume: 3118.1 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No