Information card for entry 4517898

Structure parameters

• Formula: C22 H29 N3 Ni O6
• Calculated formula: C22 H29 N3 Ni O6
• SMILES: [Ni]123([O]=C(O1)C#CC(=O)[O-])([OH2])[n]1c(cccc1C)C[N]2(C(C)(C)C)Cc1[n]3c(ccc1)C.O
• Title of publication: Steric Effect of a Capping Ligand on the Formation of Supramolecular Coordination Networks of Ni(II): Solid-State Entrapment of Cyclic Water Dimer
• Authors of publication: Kumar, Sandeep; Khullar, Sadhika; Mandal, Sanjay K.
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 34
• Pages of publication: 21873 - 21882
• a: 10.2641 ± 0.0008 Å
• b: 16.8498 ± 0.0013 Å
• c: 13.0024 ± 0.001 Å
• α: 90°
• β: 98.545 ± 0.003°
• γ: 90°
• Cell volume: 2223.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0292
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No