Information card for entry 4304285

Structure parameters

• Formula: C69 H96 Cl4 N8 Ni8 O21
• Calculated formula: C69 H91 Cl4 N8 Ni8 O21
• SMILES: [n]12c(cccc1C)C[O]13[Ni]4562([O]27Cc8[n](c(ccc8)C)[Ni]8937([O]37Cc%10[n](c(ccc%10)C)[Ni]293([O]24Cc3[n](c(ccc3)C)[Ni]1672([O]=C(C)O5)Cl)([O]=C(C)O8)[OH]C)[OH]C)Cl.[n]12c(cccc1C)C[O]13[Ni]4562([O]27Cc8[n](c(ccc8)C)[Ni]167([O]16Cc7[n](c(ccc7)C)[Ni]7821([O]14Cc2[n](c(ccc2)C)[Ni]3681([O]=C(C)O7)OC)Cl)([O]=C(C)O5)Cl)OC.OC
• Title of publication: Helicates, Boxes, and Polymers from Simple Pyridine-Alcohol Ligands: the Impact of the Identity of the Transition Metal Ion
• Authors of publication: Shane G. Telfer; Nyree D. Parker; Reiko Kuroda; Takunori Harada; Julie Lefebvre; Daniel B. Leznoff
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 209 - 218
• a: 15.9492 ± 0.0013 Å
• b: 35.895 ± 0.003 Å
• c: 13.9089 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7962.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No