Information card for entry 4079934

Structure parameters

• Formula: C66 H60 Cl4 Mo2 N8 O6 P4
• Calculated formula: C66 H60 Cl4 Mo2 N8 O6 P4
• SMILES: C(#[N]CCN=N#N)[Mo]1(C#[O])(C#[O])(C#[O])[P](CC[P](c2ccccc2)(c2ccccc2)[Mo](C#[N]CCN=N#N)(C#[O])(C#[O])(C#[O])[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Metal-Template-Controlled Stabilization of β-Functionalized Isocyanides
• Authors of publication: Dumke, A. Carolin; Pape, Tania; Kösters, Jutta; Feldmann, Kai-Oliver; Schulte to Brinke, Christian; Hahn, F. Ekkehardt
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 289
• a: 18.5649 ± 0.0007 Å
• b: 9.7263 ± 0.0003 Å
• c: 19.0379 ± 0.0007 Å
• α: 90°
• β: 97.867 ± 0.001°
• γ: 90°
• Cell volume: 3405.3 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No