Information card for entry 7014262

Structure parameters

• Formula: C21.5 H23 B Cl F4 Mo2 O5 P
• Calculated formula: C21.5 H23 B Cl F4 Mo2 O5 P
• SMILES: [Mo]12345(C(=O)[Mo]6789([PH]1C1CCCCC1)(C#[O])(C#[O])[cH]1[cH]6[cH]9[cH]8[cH]71)(C#[O])(C#[O])[cH]1[cH]2[cH]5[cH]4[cH]31.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Proton induced P-H and Mo-H bond activation at the phosphide bridged dimolybdenum complexes [Mo2Cp2(mu-H)(mu-PHR)(CO)4](R = Cy, 2,4,6-C6H2R'3; R'= H, Me, tBu).
• Authors of publication: Alvarez, Celedonio M.; Alvarez, M. Angeles; García-Vivó, Daniel; García, M Esther; Ruiz, Miguel A.; Saáez, David; Falvello, Larry R.; Soler, Tatiana; Herson, Patrick
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 4168 - 4179
• a: 20.6073 ± 0.0019 Å
• b: 9.5398 ± 0.0007 Å
• c: 27.706 ± 0.003 Å
• α: 90°
• β: 101.031 ± 0.008°
• γ: 90°
• Cell volume: 5346.1 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections: 0.1639
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No