Information card for entry 4076941

Structure parameters

• Formula: C40 H55 B Cl3 F4 Mo N3
• Calculated formula: C40 H55 B Cl3 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: 10.566 ± 0.002 Å
• b: 16.005 ± 0.003 Å
• c: 25.61 ± 0.006 Å
• α: 90°
• β: 94.337 ± 0.014°
• γ: 90°
• Cell volume: 4318.5 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.121
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No