Information card for entry 4313862

Structure parameters

• Common name: Pyrazine Capped Copper Cyclam
• Formula: C34 H44 N8 O4
• Calculated formula: C34 H44 N8 O4
• SMILES: c1cccc2c1ncc(CO[C@]1(C)C(=O)NC(C)(C)CNC[C@@](C)(C(=O)NC(C)(C)CNC1)OCc1cnc3c(cccc3)n1)n2.c1cccc2c1ncc(CO[C@@]1(C)C(=O)NC(C)(C)CNC[C@](C)(C(=O)NC(C)(C)CNC1)OCc1cnc3c(cccc3)n1)n2
• Title of publication: Synthesis, Complexation, and Coordination Oligomerization of 1,8-Pyrazine-Capped 5,12-Dioxocyclams
• Authors of publication: Louis S. Hegedus; Michael J. Sundermann; Peter K. Dorhout
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4346 - 4354
• a: 10.542 ± 0.007 Å
• b: 13.601 ± 0.009 Å
• c: 23.271 ± 0.016 Å
• α: 90°
• β: 90 ± 0.015°
• γ: 90°
• Cell volume: 3337 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No