Information card for entry 7205497

Structure parameters

• Formula: C58 H40 B F24 Mo N3 O4
• Calculated formula: C58 H40 B F24 Mo N3 O4
• SMILES: [CH2]1=[C]2(C[Mo]3412([n]1c(cccc1)C(c1ccccn1)(c1cccc[n]31)[OH]4)(C#[O])C#[O])C.C1CCCO1.C(F)(F)(F)c1cc(cc(c1)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
• 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: 12.4276 ± 0.0002 Å
• b: 18.3539 ± 0.0003 Å
• c: 25.8077 ± 0.0005 Å
• α: 90°
• β: 94.526 ± 0.001°
• γ: 90°
• Cell volume: 5868.25 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0886
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No