Information card for entry 4310143

Structure parameters

• Formula: C88 H114 Co2 N20 O12 Ru
• Calculated formula: C88 H114 Co2 N20 O12 Ru
• SMILES: [C@]1(C)(C(=O)N2C(C)(C)C[N]34Cc5[n]6[Co]723(C#[N][Ru]238([N]#C[Co]9%10%11%12N%13C(=O)[C@@](C)(OC)C[N]%14%11CC(N%10C(=O)[C@@](C[N]9(CC%13(C)C)Cc9[n]%12c(C%14)ccc9)(OC)C)(C)C)n9c%10Nc%11n3c(Nc3n2c(Nc2n8c(c8c2cccc8)Nc9c2c%10cccc2)c2ccccc32)c2c%11cccc2)N(C(=O)[C@](C4)(OC)C)C(C)(C)C[N]7(C1)Cc6ccc5)OC.OC.OC.OC.OC
• Title of publication: Synthesis and Properties of Cobalt(III) Complexes of 4-Substituted Pyridine-Capped Dioxocyclams
• Authors of publication: Angela L. Reiff; Eva M. Garcia-Frutos; Jun Mo Gil; Oren P. Anderson; Louis S. Hegedus
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9162 - 9174
• a: 12.0984 ± 0.0012 Å
• b: 11.8549 ± 0.0012 Å
• c: 29.74 ± 0.003 Å
• α: 90°
• β: 99.127 ± 0.002°
• γ: 90°
• Cell volume: 4211.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1327
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No