Information card for entry 7205496

Structure parameters

• Formula: C26 H27 Mo N3 O4
• Calculated formula: C26 H27 Mo N3 O4
• SMILES: [CH2]1=[C]2(C[Mo]3412(C#[O])(C#[O])OC(c1cccc[n]41)(c1ccccn1)c1cccc[n]31)C.C1CCOC1
• 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: 9.0225 ± 0.0001 Å
• b: 15.1359 ± 0.0001 Å
• c: 17.6892 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2415.7 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No