Information card for entry 2218712

Structure parameters

• Chemical name: Tetracarbonylbis(η^5^- cyclopentadienyl)bis(diphenylphosphine)dimolybdenum(Mo—Mo) hexane solvate
• Formula: C44 H46 Mo2 O4 P2
• Calculated formula: C38 H32 Mo2 O4 P2
• SMILES: [cH]12[cH]3[Mo]452([cH]1[cH]5[cH]34)(C#[O])(C#[O])([PH](c1ccccc1)c1ccccc1)[Mo]1234(C#[O])(C#[O])([cH]5[cH]4[cH]3[cH]2[cH]15)[PH](c1ccccc1)c1ccccc1
• Title of publication: Tetracarbonylbis(η^5^-cyclopentadienyl)bis(diphenylphosphine)dimolybdenum(<i>Mo</i>—<i>Mo</i>) hexane solvate
• Authors of publication: Shultz, Ginger V.; Bossé, Stephanie A.; Zakharov, Lev N.; Tyler, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: m940
• a: 8.6261 ± 0.0018 Å
• b: 9.291 ± 0.0019 Å
• c: 13.697 ± 0.003 Å
• α: 81.893 ± 0.004°
• β: 71.985 ± 0.004°
• γ: 73.896 ± 0.004°
• Cell volume: 1001.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1097
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes