Information card for entry 4309163

Structure parameters

• Chemical name: 1-(2-amino-4-Methylpyrimidin-6-yl)-2-(3-methoxypyridin-5-yl)ethyne, Ni(Ph2acac)2
• Formula: C56 H46 N8 Ni O6
• Calculated formula: C56 H46 N8 Ni O6
• SMILES: C(#Cc1cc(C)nc(N)n1)c1cc(c[n](c1)[Ni]12([O]=C(C=C(c3ccccc3)O1)c1ccccc1)([n]1cc(cc(C#Cc3cc(C)nc(N)n3)c1)OC)[O]=C(C=C(c1ccccc1)O2)c1ccccc1)OC
• 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: 10.4666 ± 0.0007 Å
• b: 10.6669 ± 0.0007 Å
• c: 11.9828 ± 0.0008 Å
• α: 68.678 ± 0.004°
• β: 82.626 ± 0.004°
• γ: 69.23 ± 0.003°
• Cell volume: 1165.27 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0788
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No