Information card for entry 4076939

Structure parameters

• Formula: C40 H53 B F4 Mo N4
• Calculated formula: C40 H53 B F4 Mo N4
• SMILES: [Mo]123456([c]7([c]4([c]3([c]2([c]17C)C)C)C)C)([C](c1ccccc1)(C5(c1ccccc1)C#N)=[CH]6NC(C)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.[B](F)(F)(F)[F-]
• 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: 10.9418 ± 0.0014 Å
• b: 19.072 ± 0.003 Å
• c: 18.935 ± 0.002 Å
• α: 90°
• β: 91.666 ± 0.002°
• γ: 90°
• Cell volume: 3949.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No