Information card for entry 7011323

Structure parameters

• Formula: C39.5 H65 Cl2 N8 Ni2 O14
• Calculated formula: C39.5 H64 Cl2 N8 Ni2 O14
• 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: 24.32 ± 0.003 Å
• b: 10.831 ± 0.0016 Å
• c: 19.546 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5148.6 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No