Information card for entry 7224577

Structure parameters

• Formula: C6 H14 N8 Ni O2
• Calculated formula: C6 H14 N8 Ni O2
• SMILES: C1(=[NH][Ni]2(NC(=N1)N)NC(=NC(=[NH]2)N)OC)OC
• Title of publication: Nickel(II)-2-amino-4-alkoxy-1,3,5-triazapentadienate complexes as catalysts for Heck and Henry reactions
• Authors of publication: Ribeiro, Ana; Karabach, Yauhen Yu.; Martins, Luísa Margarida; Mahmoud, Abdallah G.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.853 ± 0.0012 Å
• b: 8.1074 ± 0.0013 Å
• c: 9.729 ± 0.0015 Å
• α: 90°
• β: 105.589 ± 0.006°
• γ: 90°
• Cell volume: 596.63 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No