Information card for entry 1559880

Structure parameters

• Chemical name: (nitrato)-bis[6-(pyrazin-2-yl)-1,3,5-triazine-2,4-diamine]-copper(ii) nitrate
• Formula: C14 H14 Cu N16 O6
• Calculated formula: C14 H14 Cu N16 O6
• SMILES: [Cu]12(ON(=O)=O)([n]3ccncc3c3[n]1c(nc(n3)N)N)[n]1ccncc1c1[n]2c(nc(n1)N)N.O=N(=O)[O-]
• Title of publication: Synthesis, crystal structure, characterization of pyrazine diaminotriazine based complexes and their systematic comparative study with pyridyl diaminotriazine based complexes for light-driven hydrogen production
• Authors of publication: Rajak, Sanil; Schott, Olivier; Kaur, Prabhjyot; Maris, Thierry; Hanan, Gary S.; Duong, Adam
• Journal of publication: Polyhedron
• Year of publication: 2020
• Journal volume: 180
• Pages of publication: 114412
• a: 8.355 ± 0.0004 Å
• b: 10.408 ± 0.0005 Å
• c: 12.2948 ± 0.0005 Å
• α: 93.12 ± 0.002°
• β: 96.497 ± 0.002°
• γ: 97.972 ± 0.002°
• Cell volume: 1049.33 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0642
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes