Information card for entry 7055867

Structure parameters

• Formula: C38 H38 N10 Ni2 O4
• Calculated formula: C38 H38 N10 Ni2 O4
• SMILES: [Ni]12(NC(=NC(=[NH]1)OC)OC)[n]1n([Ni]3(NC(=NC(=[NH]3)OC)OC)[n]3n2c(c2ccccc2)cc3c2ccccc2)c(cc1c1ccccc1)c1ccccc1
• 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: 11.83295 ± 0.00018 Å
• b: 39.2516 ± 0.0005 Å
• c: 16.362 ± 0.0003 Å
• α: 90°
• β: 99.3458 ± 0.0014°
• γ: 90°
• Cell volume: 7498.7 ± 0.2 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: 0.058
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No