Information card for entry 4337188

Structure parameters

• Formula: C60 H72 N32 Ni4 O4
• Calculated formula: C60 H72 N32 Ni4 O4
• SMILES: c1cccc2[n]1[Ni]134([n]5ccccc5C(=[N]1O[Ni]15([NH2]CCC[NH]1CCC[NH2]5)([N]3=N#N)N=N#N)c1ncccc1)[N](=C2c1ccccn1)O[Ni]123([n]5ccccc5C(c5ccccn5)=[N]1O4)[n]1ccccc1C(=[N]2O[Ni]12([NH2]CCC[NH]1CCC[NH2]2)([N]3=N#N)N=N#N)c1ncccc1.CC#N.CC#N
• 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: 9.194 ± 0.004 Å
• b: 12.236 ± 0.004 Å
• c: 15.887 ± 0.006 Å
• α: 70.99 ± 0.02°
• β: 89.05 ± 0.02°
• γ: 87.42 ± 0.02°
• Cell volume: 1688.1 ± 1.1 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: 0.0624
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No