Information card for entry 4087918

Structure parameters

• Chemical name: DS-84
• Formula: C27 H17 Mo2 N2 O10 P
• Calculated formula: C27 H17 Mo2 N2 O10 P
• SMILES: [Mo](=C1N(C(=CN1C)[P](c1ccccc1)(c1ccccc1)[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: 1,3-Dimethyl-4-(diphenylphosphino)imidazolium Triflate: A Functionalized Ionic Liquid with Ambivalent Coordination Capability
• Authors of publication: Ruiz, Javier; Mesa, Alejandro F.; Sol, Daniel
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5129
• a: 14.625 ± 0.0002 Å
• b: 12.4336 ± 0.0002 Å
• c: 32.2369 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5862 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No