Information card for entry 7034282

Structure parameters

• Formula: C46 H38 N6 Ni S2
• Calculated formula: C46 H38 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: 10.781 ± 0.0015 Å
• b: 10.781 ± 0.0015 Å
• c: 59.78 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6017.3 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No