Information card for entry 4316800

Structure parameters

• Formula: C52 H68 N20 Ni4 O12
• Calculated formula: C52 H68 N20 Ni4 O12
• SMILES: c12ccccc1C=[N]1CC[N]3(CCOCC3)[Ni]31(N=N#[N][Ni]14([N](=Cc5c(cccc5)O4)CC[N]41CCOCC4)(N=N#[N][Ni]14([N](=Cc5c(cccc5)O4)CC[N]41CCOCC4)(N=N#[N][Ni]14([N](=Cc5c(cccc5)O4)CC[N]41CCOCC4)(N=N#[N]3)[OH2])[OH2])[OH2])(O2)[OH2]
• Title of publication: Magneto-Structural Correlation Studies and Theoretical Calculations of a Unique Family of Single End-to-End Azide-Bridged NiII4 Cyclic Clusters
• Authors of publication: Sujit Sasmal; Susanta Hazra; Parimal Kundu; Samit Majumder; Núria Aliaga-Alcalde; Eliseo Ruiz; Sasankasekhar Mohanta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9517 - 9526
• a: 12.164 ± 0.003 Å
• b: 21.065 ± 0.005 Å
• c: 12.646 ± 0.003 Å
• α: 90°
• β: 109.628 ± 0.009°
• γ: 90°
• Cell volume: 3052.1 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No