Information card for entry 4337186

Structure parameters

• Formula: C37 H58 N24 Ni3 O3
• Calculated formula: C37 H58 N24 Ni3 O3
• SMILES: [Ni]123(O[N]4[Ni]56([N](O[Ni]78([NH2]CCC[N]7(CCC[NH2]8)C)([N]5=N#N)N=N#N)=C(c5[n]6cccc5)c5ncccc5)([N]3=N#N)[n]3c(C=4c4ncccc4)cccc3)([NH2]CCC[N]1(CCC[NH2]2)C)N=N#N.CO
• Title of publication: Anionic guests in prismatic cavities generated by enneanuclear nickel metallacycles.
• Authors of publication: Esteban, Jordi; Font-Bardia, Mercè; Escuer, Albert
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 1113 - 1121
• a: 12.183 ± 0.005 Å
• b: 12.582 ± 0.004 Å
• c: 16.689 ± 0.005 Å
• α: 93.84 ± 0.02°
• β: 91.81 ± 0.02°
• γ: 107.65 ± 0.02°
• Cell volume: 2428.7 ± 1.5 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No