Information card for entry 2103233

Structure parameters

• Chemical name: Bis-(2-naphthoato)-1,4,8,11-tetraazacyclotetradecanenickel(II)
• Formula: C32 H38 N4 Ni O4
• Calculated formula: C32 H38 N4 Ni O4
• SMILES: C1C[NH]2CCC[NH]3[Ni]42([NH]1CCC[NH]4CC3)(OC(=O)c1cc2c(cc1)cccc2)OC(=O)c1cc2c(cc1)cccc2
• Title of publication: [Ni(cyclam)(OCO<i>R</i>)~2~], a finite molecular complex: hydrogen-bonded supramolecular aggregation in one, two and three dimensions, and coordination polymers in one and two dimensions
• Authors of publication: Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 78 - 93
• a: 11.497 ± 0.0004 Å
• b: 10.6563 ± 0.0004 Å
• c: 11.9407 ± 0.0004 Å
• α: 90°
• β: 92.208 ± 0.0017°
• γ: 90°
• Cell volume: 1461.83 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes