Information card for entry 4076938

Structure parameters

• Formula: C39 H52 B F4 Mo N3
• Calculated formula: C39 H52 B F4 Mo N3
• Title of publication: Ligand-Induced and Reductively Induced Alkyne−Isocyanide Coupling Reactions of [Mo(CNBut)3(PhC⋮CPh)(η5-C5Me5)][BF4]
• Authors of publication: Adams, Christopher J.; Anderson, Kirsty M.; Bartlett, Ian M.; Connelly, Neil G.; Orpen, A. Guy; Paget, Timothy J.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3454
• a: 13.905 ± 0.0003 Å
• b: 18.4722 ± 0.0003 Å
• c: 15.533 ± 0.0003 Å
• α: 90°
• β: 97.246 ± 0.001°
• γ: 90°
• Cell volume: 3957.88 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No