Information card for entry 4076940

Structure parameters

• Formula: C40 H52 Mo N4
• Calculated formula: C40 H52 Mo N4
• SMILES: [Mo]123456([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)[C](C#N)(c1ccccc1)=[C]5(c1ccccc1)/C6=N/C(C)(C)C
• 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: 11.5888 ± 0.001 Å
• b: 16.8115 ± 0.0015 Å
• c: 39.321 ± 0.003 Å
• α: 90°
• β: 97.91 ± 0.002°
• γ: 90°
• Cell volume: 7587.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No