Information card for entry 7055868

Structure parameters

• Formula: C8 H16 N6 Ni O4
• Calculated formula: C8 H16 N6 Ni O4
• SMILES: COC1=[NH][Ni]2(NC(=N1)OC)NC(=NC(=[NH]2)OC)OC
• Title of publication: Metal-mediated generation of triazapentadienate-terminated di- and trinuclear μ2-pyrazolate NiII species and control of their nuclearity
• Authors of publication: Andrusenko, Elena V.; Kabin, Evgeniy V.; Novikov, Alexander S.; Bokach, Nadezhda A.; Starova, Galina L.; Kukushkin, Vadim Yu.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 316
• a: 9.8999 ± 0.0005 Å
• b: 5.7496 ± 0.0003 Å
• c: 11.1292 ± 0.0005 Å
• α: 90°
• β: 98.159 ± 0.004°
• γ: 90°
• Cell volume: 627.07 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No