Information card for entry 4120973

Structure parameters

• Formula: C87 H87 B F15 Mo N5 O6
• Calculated formula: C87 H87 B F15 Mo N5 O6
• SMILES: [Mo]123([N](CCN1c1cc(OCCC=C)cc(OCCC=C)c1)(CCN2c1cc(OCCC=C)cc(OCCC=C)c1)CCN3c1cc(OCCC=C)cc(OCCC=C)c1)#[N][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Synthesis of a TREN in Which the Aryl Substituents are Part of a 45 Atom Macrocycle
• Authors of publication: Matthew F. Cain; William P. Forrest; Dmitry V. Peryshkov; Richard R. Schrock; Peter Müller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15338 - 15341
• a: 11.1951 ± 0.0015 Å
• b: 14.829 ± 0.002 Å
• c: 14.876 ± 0.002 Å
• α: 112.253 ± 0.002°
• β: 105.282 ± 0.002°
• γ: 105.71 ± 0.002°
• Cell volume: 2005.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No