Information card for entry 4332890

Structure parameters

• Formula: C31 H34 N14 Ni3 O6
• Calculated formula: C31 H34 N14 Ni3 O6
• SMILES: [Ni]1234([n]5ccccc5)[O]=C(O[Ni]5([n]6ccccc6)([n]6ccccc6)([O]=C(O[Ni]([n]6ccccc6)([n]6ccccc6)([O]=C(O1)C)([N]25=N#N)[N]4=N#N)C)[N]3=N#N)C
• Title of publication: High-Spin M2+Carboxylate Triangles from the Microwave
• Authors of publication: Milios, Constantinos J.; Prescimone, Alessandro; Sanchez-Benitez, J.; Parsons, Simon; Murrie, Mark; Brechin, Euan K.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7053 - 7055
• a: 10.5737 ± 0.0003 Å
• b: 13.7069 ± 0.0004 Å
• c: 25.3967 ± 0.0007 Å
• α: 90°
• β: 100.352 ± 0.002°
• γ: 90°
• Cell volume: 3620.9 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1247
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections: 0.1797
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No