Information card for entry 1559881

Structure parameters

• Chemical name: (methanol)-(nitrato)-bis[6-(pyrazin-2-yl)-1,3,5-triazine-2,4-diamine]-nickel(ii) nitrate
• Formula: C15 H18 N16 Ni O7
• Calculated formula: C15 H18 N16 Ni O7
• SMILES: [Ni]12(ON(=O)=O)([OH]C)([n]3c(nc(nc3N)N)c3[n]1ccnc3)[n]1c(nc(nc1N)N)c1[n]2ccnc1.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: 7.9534 ± 0.0003 Å
• b: 10.3562 ± 0.0004 Å
• c: 14.6063 ± 0.0006 Å
• α: 100.637 ± 0.002°
• β: 104.771 ± 0.002°
• γ: 97.685 ± 0.002°
• Cell volume: 1122.45 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes