Information card for entry 4515113

Structure parameters

• Formula: C16 H16 Cu N14 O6
• Calculated formula: C16 H16 Cu N14 O6
• SMILES: [Cu]12([n]3ccccc3c3[n]1c(nc(n3)N)N)[n]1ccccc1c1[n]2c(nc(n1)N)N.O=N(=O)[O-].O=N(=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: 15.284 ± 0.0011 Å
• b: 9.036 ± 0.0007 Å
• c: 16.0867 ± 0.0011 Å
• α: 90°
• β: 105.075 ± 0.003°
• γ: 90°
• Cell volume: 2145.2 ± 0.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0758
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No