Information card for entry 7114675

Structure parameters

• Formula: C8 H20 N6 Ni O2
• Calculated formula: C8 H20 N6 Ni O2
• SMILES: C1(=NC(=[NH][Ni]2(N1)NC(=NC(=[NH]2)C)C)C)C.O.O
• Title of publication: Condensation of acetonitrile into N-acetimidoylacetamidine promoted by a dinuclear nickel(ii) complex
• Authors of publication: Kryatov, Sergey V.; Smith, Millicent B.; Rybak-Akimova, Elena V.; Nazarenko, Alexander Y.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 13
• Pages of publication: 1174
• a: 13.04 ± 0.003 Å
• b: 14.15 ± 0.003 Å
• c: 7.44 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1372.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No