Information card for entry 4104571

Structure parameters

• Formula: C78 H90 N42 O12 Zn6
• Calculated formula: C78 H90 N42 O12 Zn6
• SMILES: C(=O)(N(C)C)O[Zn@]1([n]2ccccc2)n2c3c(ncnc3[n](c2)[Zn@@](n2c3c(ncnc3[n]([Zn@](n3c4c(ncnc4[n](c3)[Zn@@](n3c4c(ncnc4[n]([Zn@](n4c5c(ncnc5[n](c4)[Zn@@](n4c5c(ncnc5[n]1c4)N)([n]1ccccc1)OC(=O)N(C)C)N)([n]1ccccc1)OC(=O)N(C)C)c3)N)([n]1ccccc1)OC(=O)N(C)C)N)([n]1ccccc1)OC(=O)N(C)C)c2)N)([n]1ccccc1)OC(=O)N(C)C)N
• Title of publication: Synthesis, Structure, Assembly, and Modulation of the CO2 Adsorption Properties of a Zinc-Adeninate Macrocycle
• Authors of publication: Jihyun An; Richard P. Fiorella; Steven J. Geib; Nathaniel L. Rosi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8401 - 8403
• a: 17.78 ± 0.003 Å
• b: 17.78 ± 0.003 Å
• c: 33.531 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9180 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.2064
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No