Information card for entry 7034281

Structure parameters

• Formula: C46 H40 N6 Ni S2
• Calculated formula: C46 H34.6667 N6 Ni S2
• Title of publication: Isoquinoline-based Werner clathrates with xylene isomers: aromatic interactions vs. molecular flexibility.
• Authors of publication: Wicht, Merrill M.; Báthori, Nikoletta B; Nassimbeni, Luigi R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 15
• Pages of publication: 6863 - 6870
• a: 10.671 ± 0.002 Å
• b: 19.132 ± 0.004 Å
• c: 59.609 ± 0.012 Å
• α: 90°
• β: 91.49 ± 0.03°
• γ: 90°
• Cell volume: 12166 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0917
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No