Information card for entry 4515114

Structure parameters

• Formula: C16 H16 N14 Ni O6
• Calculated formula: C16 H16 N14 Ni O6
• SMILES: c1cccc2c3[n](c(nc(n3)N)N)[Ni]3([n]12)(ON(=O)=O)([n]1ccccc1c1[n]3c(nc(n1)N)N)ON(=O)=O
• Title of publication: Programmed Molecular Construction: Driving the Self-Assembly by Coordination and Hydrogen Bonds Using 6-(Pyridin-2-yl)-1,3,5-triazine-2,4-diamine with M(NO₃)₂ Salts.
• Authors of publication: Rajak, Sanil; Mohan, Midhun; A Tremblay, Alexandre; Maris, Thierry; Leal do Santos, Silvano; Venancio, Everaldo Carlos; Ferreira Santos, Sydney; Duong, Adam
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 2708 - 2718
• a: 39.702 ± 0.002 Å
• b: 8.8392 ± 0.0004 Å
• c: 11.9162 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4181.8 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No