Information card for entry 7113552

Structure parameters

• Formula: C39 H59 Mo N3
• Calculated formula: C39 H59 Mo N3
• SMILES: c1(cc(cc(c1)C)C)N(C(C)(C)C)[Mo](#CCC)(N(c1cc(cc(c1)C)C)C(C)(C)C)N(c1cc(cc(c1)C)C)C(C)(C)C
• Title of publication: A reductive recycle strategy for the facile synthesis of molybdenum(VI) alkylidyne catalysts for alkyne metathesis
• Authors of publication: Zhang, Wei; Kraft, Stefan; Moore, Jeffrey S.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 832 - 833
• a: 19.144 ± 0.01 Å
• b: 10.513 ± 0.006 Å
• c: 19.324 ± 0.011 Å
• α: 90°
• β: 104.075 ± 0.009°
• γ: 90°
• Cell volume: 3772 ± 4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104041
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No