Information card for entry 7238388

Structure parameters

• Formula: C21 H26 Cl N2 Na Ni O9
• Calculated formula: C21 H26 Cl N2 Na Ni O9
• SMILES: [O]12[Na]34([OH]C)([O]5c6c([O]4CC)cccc6C=[N]4[Ni]15[N](=Cc1cccc([O]3CC)c21)CC4)OCl(=O)(=O)=O
• Title of publication: Syntheses, crystal structures and supramolecular topologies of nickel(II)‒s/p/d10/NH4+ complexes derived from a compartmental ligand
• Authors of publication: Sarkar, Sohini; Mohanta, Sasankasekhar
• Journal of publication: RSC Advances
• Year of publication: 2011
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 640
• a: 8.2 ± 0.0006 Å
• b: 21.5329 ± 0.0014 Å
• c: 14.1163 ± 0.001 Å
• α: 90°
• β: 104.627 ± 0.003°
• γ: 90°
• Cell volume: 2411.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No