Information card for entry 4309162

Structure parameters

• Chemical name: [1-(2-amino-4-Methylpyrimidin-6-yl)-2-(3-methoxypyridin-5-yl)ethyne]2, Co(PhCOCCOPh)2
• Formula: C56 H46 Co N8 O6
• Calculated formula: C56 H46 Co N8 O6
• SMILES: [Co]12([n]3cc(cc(C#Cc4cc(C)nc(N)n4)c3)OC)([n]3cc(cc(C#Cc4cc(C)nc(N)n4)c3)OC)([O]=C(C=C(c3ccccc3)O1)c1ccccc1)[O]=C(C=C(c1ccccc1)O2)c1ccccc1
• Title of publication: Directed Supramolecular Assembly of Infinite 1-D M(II)-Containing Chains (M = Cu, Co, Ni) Using Structurally Bifunctional Ligands
• Authors of publication: Christer B. Aakeröy; Nate Schultheiss; John Desper
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4983 - 4991
• a: 10.5076 ± 0.0005 Å
• b: 10.7568 ± 0.0006 Å
• c: 11.9544 ± 0.0006 Å
• α: 68.916 ± 0.001°
• β: 82.62 ± 0.001°
• γ: 69.19 ± 0.001°
• Cell volume: 1178.48 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No