Information card for entry 4503762

Structure parameters

• Formula: C26 H36 N10 Ni O16
• Calculated formula: C26 H36 N10 Ni O16
• SMILES: C1(=O)O[Ni]2(OC(=O)CC(=O)O2)(OC(=O)C1)([OH2])[OH2].c1(cccc[nH+]1)N.c1([nH+]cccc1)N.N(=O)(=O)[O-].c1(cccc[nH+]1)N.c1([nH+]cccc1)N.N(=O)(=O)[O-]
• Title of publication: Experimental Observation of Supramolecular Carbonyl-π/π-π/π-carbonyl and Carbonyl-π/π-π/π-anion Assemblies Supported by Theoretical Studies
• Authors of publication: Choudhury, Somnath Ray; Gamez, Patrick; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Mukhopadhyay, Subrata
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3773
• a: 7.1107 ± 0.0002 Å
• b: 10.8105 ± 0.0002 Å
• c: 11.5483 ± 0.0003 Å
• α: 89.331 ± 0.002°
• β: 86.593 ± 0.002°
• γ: 76.129 ± 0.002°
• Cell volume: 860.31 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No