Information card for entry 1549678

Structure parameters

• Formula: C10 H26 N9 Ni O15
• Calculated formula: C10 H26 N9 Ni O15
• SMILES: [Ni]123(ON(=O)=O)(ON(=O)=O)[NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4.O=N(=O)[O-].O=N(=O)O.O=N(=O)O
• Title of publication: Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes.
• Authors of publication: Bhowmick, Indrani; Roehl, Andrew J.; Neilson, James R.; Rappé, Anthony K; Shores, Matthew P.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 31
• Pages of publication: 6564 - 6571
• a: 7.4549 ± 0.0013 Å
• b: 9.0814 ± 0.0016 Å
• c: 16.935 ± 0.003 Å
• α: 88.505 ± 0.007°
• β: 81.132 ± 0.007°
• γ: 76.008 ± 0.007°
• Cell volume: 1099.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0549
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No