Information card for entry 7205499

Structure parameters

• Formula: C62 H48 B Cl4 F24 Mo N5 O4
• Calculated formula: C62 H48 B Cl4 F24 Mo N5 O4
• SMILES: [CH2]1=[C]2(C[Mo]3412(C#[O])(C#[O])[n]1c(C(c2ccccn2)(c2cccc[n]32)[OH]4)cccc1)C.C1(=O)N(CCCN1C)C.C(Cl)Cl.C(Cl)Cl.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
• 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: 19.3433 ± 0.0004 Å
• b: 21.3842 ± 0.0004 Å
• c: 16.9253 ± 0.0003 Å
• α: 90°
• β: 97.644 ± 0.001°
• γ: 90°
• Cell volume: 6938.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No