Information card for entry 4079936

Structure parameters

• Formula: C40 H36 Mo N2 O6 P2
• Calculated formula: C40 H36 Mo N2 O6 P2
• SMILES: [Mo]1([P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1)(C#[N]c1ccccc1N(=O)=O)(C#[O])(C#[O])C#[O].C1CCCO1
• 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: 11.9644 ± 0.0005 Å
• b: 12.2905 ± 0.0005 Å
• c: 13.6395 ± 0.0006 Å
• α: 98.602 ± 0.001°
• β: 105.187 ± 0.001°
• γ: 103.364 ± 0.001°
• Cell volume: 1835.45 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No