Information card for entry 7205500

Structure parameters

• Formula: C59 H37 B F24 Mo N4 O3
• Calculated formula: C59 H37 B F24 Mo N4 O3
• SMILES: [Mo]1234(OC(c5[n]1cccc5)(c1[n]2cccc1)c1ccccn1)(C(=[CH2]3)(C4)C)(C#[O])C#[O].FC(F)(F)c1cc(cc(C(F)(F)F)c1)[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(C(F)(F)F)c1)C(F)(F)F.[nH+]1ccccc1
• 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: 12.8482 ± 0.0003 Å
• b: 12.969 ± 0.0003 Å
• c: 18.5662 ± 0.0005 Å
• α: 98.097 ± 0.002°
• β: 108.331 ± 0.002°
• γ: 90.332 ± 0.002°
• Cell volume: 2903.26 ± 0.13 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: 0.0621
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No