Information card for entry 4072393

Structure parameters

• Formula: C49 H51 Mo N3
• Calculated formula: C49 H51 Mo N3
• SMILES: [Mo]1234(=CC(C)(C)C)(=Nc5c(C(C)C)cccc5C(C)C)(n5c(c6ccccc6)ccc5c5ccccc5)[N]5[C]4(=[CH]3[CH]2=[C]15c1ccccc1)c1ccccc1
• Title of publication: Syntheses and Structures of Molybdenum Imido Alkylidene Pyrrolide and Indolide Complexes
• Authors of publication: Marinescu, Smaranda C.; Singh, Rojendra; Hock, Adam S.; Wampler, Keith M.; Schrock, Richard R.; Müller, Peter
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6570
• a: 10.4441 ± 0.0007 Å
• b: 21.2061 ± 0.0014 Å
• c: 18.0345 ± 0.0012 Å
• α: 90°
• β: 101.269 ± 0.001°
• γ: 90°
• Cell volume: 3917.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No