Information card for entry 7205502

Structure parameters

• Formula: C55 H35 B F24 Mo N2 O4
• Calculated formula: C55 H35 B F24 Mo N2 O4
• SMILES: [CH2]1=[C]2(C[Mo]3412(C#[O])(C#[O])[n]1c(C(c2ccccc2)(c2cccc[n]32)[OH]4)cccc1)C.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O
• Title of publication: Hydrogen-bonded adducts between neutral molecules and [Mo(η3-methallyl)(CO)2(HOC(py)3)]+: snapshots of a deprotonation
• Authors of publication: Morales, Dolores; Pérez, Julio; Martínez-García, Héctor; Puerto, Marcos; del Río, Ignacio
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 60
• a: 12.4659 ± 0.001 Å
• b: 13.596 ± 0.001 Å
• c: 17.4953 ± 0.0013 Å
• α: 85.431 ± 0.006°
• β: 83.001 ± 0.006°
• γ: 81.125 ± 0.006°
• Cell volume: 2902.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.2406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No