Information card for entry 7036065

Structure parameters

• Formula: C60 H78 N2 O6 S2
• Calculated formula: C60 H78 N2 O6 S2
• Title of publication: Supramolecular fluorescence enhancement via coordination-driven self-assembly in bis-picolylcalixarene blue-emitting M2L2Xn macrocycles.
• Authors of publication: Guzmán-Percástegui, Edmundo; Vonlanthen, Mireille; Quiroz-García, Beatriz; Flores-Alamo, Marcos; Rivera, Ernesto; Castillo, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15966 - 15975
• a: 11.5555 ± 0.0005 Å
• b: 13.2415 ± 0.0005 Å
• c: 20.806 ± 0.0007 Å
• α: 94.145 ± 0.003°
• β: 92.86 ± 0.003°
• γ: 115.723 ± 0.004°
• Cell volume: 2848.9 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No