Information card for entry 7002285

Structure parameters

• Formula: C18 H34 N4 Ni O14
• Calculated formula: C18 H34 N4 Ni O14
• SMILES: C1(=O)O[Ni]2(OC(=O)CC(=O)O2)(OC(=O)C1)([OH2])[OH2].Cc1cc([nH+]cc1)N.O.Cc1cc(N)[nH+]cc1.O.O.O
• Title of publication: Robust recognition of malonate and 2-amino-4-picolinium in conjunction with M(ii) as a triad (M = Ni/Co/Mn): role of this highly stable hydrogen-bonded motif in driving supramolecular self-assembly
• Authors of publication: Choudhury, Somnath Ray; Dey, Biswajit; Das, Suranjana; Robertazzi, Arturo; Jana, Atish Dipankar; Chen, Chih-Yuan; Lee, Hon Man; Gamez, Patrick; Mukhopadhyay, Subrata
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 37
• Pages of publication: 7617 - 7624
• a: 7.4284 ± 0.0002 Å
• b: 8.964 ± 0.0002 Å
• c: 10.5124 ± 0.0002 Å
• α: 94.669 ± 0.001°
• β: 92.165 ± 0.001°
• γ: 111.418 ± 0.001°
• Cell volume: 647.78 ± 0.03 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: 0.0237
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No