Information card for entry 7214265

Structure parameters

• Formula: C438 H308 Cl24 N36 O22 Zn12
• Calculated formula: C437.94 H275.76 Cl24 N36 O21.9 Zn12
• Title of publication: Metallohexacycles containing 4′-aryl-4,2′:6′,4′′-terpyridines: conformational preferences and fullerene capture
• Authors of publication: Constable, Edwin C.; Housecroft, Catherine E.; Vujovic, Srboljub; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 328
• a: 38.4322 ± 0.0016 Å
• b: 38.4322 ± 0.0016 Å
• c: 22.545 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 28838 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No