Information card for entry 7011324

Structure parameters

• Formula: C41.5 H62.25 Cl3 N9.75 Ni2 O15
• Calculated formula: C41.5 H62.25 Cl3 N9.75 Ni2 O15
• Title of publication: Cascade chemistry in azacryptand cages: bridging carbonates and methylcarbonates
• Authors of publication: Yann Dussart; Charlie Harding; Pia Dalgaard; Christine McKenzie; Renuka Kadirvelraj; Vickie McKee; Jane Nelson
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1704 - 1713
• a: 16.79 ± 0.003 Å
• b: 17.247 ± 0.003 Å
• c: 19.352 ± 0.003 Å
• α: 90°
• β: 112.757 ± 0.012°
• γ: 90°
• Cell volume: 5167.7 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1621
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No