Information card for entry 1504263

Structure parameters

• Formula: C54 H32 N6 Ni O6 S6
• Calculated formula: C54 H32 N6 Ni O6 S6
• Title of publication: A general synthesis of macrocyclic pi-electron-acceptor systems.
• Authors of publication: Colquhoun, Howard M.; Greenland, Barnaby W.; Zhu, Zhixue; Shaw, John S.; Cardin, Christine J.; Burattini, Stefano; Elliott, Joanne M.; Basu, Subhadeep; Gasa, Travis B.; Stoddart, J. Fraser
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5238 - 5241
• a: 12.9225 ± 0.0006 Å
• b: 15.4857 ± 0.0007 Å
• c: 17.3378 ± 0.0008 Å
• α: 109.715 ± 0.004°
• β: 96.989 ± 0.004°
• γ: 94.173 ± 0.004°
• Cell volume: 3217.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No