Information card for entry 4309159

Structure parameters

• Chemical name: bis(1,3-Ph2propanedionato)-bis[3(2-amino-4-methoxypyrimidin-6-yl) pyridine]Co(II)
• Formula: C50 H42 Co N8 O6
• Calculated formula: C50 H42 Co N8 O6
• SMILES: C1(=CC(c2ccccc2)=[O][Co]2([n]3cc(ccc3)c3nc(N)nc(c3)OC)(O1)([n]1cc(ccc1)c1cc(nc(n1)N)OC)OC(=CC(c1ccccc1)=[O]2)c1ccccc1)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: 9.3368 ± 0.0007 Å
• b: 10.3686 ± 0.0008 Å
• c: 11.0609 ± 0.0008 Å
• α: 85.536 ± 0.002°
• β: 79.677 ± 0.002°
• γ: 83.026 ± 0.002°
• Cell volume: 1043.95 ± 0.14 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: 0.0536
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No