Information card for entry 4503760

Structure parameters

• Formula: C24 H32 N6 Ni O12
• Calculated formula: C24 H32 N6 Ni O12
• SMILES: C(C(=O)O)[N]12CC(=O)O[Ni]342([N](CC(=O)O)(CC(=O)O3)CC(=O)O4)OC(=O)C1.c1(cc(cc[nH+]1)C)N.c1(cc(cc[nH+]1)C)N
• 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: 8.6389 ± 0.0007 Å
• b: 8.7583 ± 0.0008 Å
• c: 9.8337 ± 0.0009 Å
• α: 85.482 ± 0.002°
• β: 68.146 ± 0.002°
• γ: 88.461 ± 0.002°
• Cell volume: 688.42 ± 0.11 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: 0.0402
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.424
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No