Information card for entry 7055865

Structure parameters

• Formula: C28 H44 N14 Ni3 O4
• Calculated formula: C28 H44 N14 Ni3 O4
• SMILES: C1(=[NH][Ni]2(NC(=N1)OC)n1[n](c(cc1C)C)[Ni]1(n3c(cc(C)[n]32)C)[n]2c(cc(C)n2[Ni]2(NC(=NC(=[NH]2)OC)OC)[n]2n1c(cc2C)C)C)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: 8.6286 ± 0.0004 Å
• b: 8.7296 ± 0.0004 Å
• c: 12.6607 ± 0.0005 Å
• α: 107.345 ± 0.004°
• β: 98.847 ± 0.004°
• γ: 99.464 ± 0.004°
• Cell volume: 876.82 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0657
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No