Information card for entry 2023283

Structure parameters

• Chemical name: (Nitrato-κ^2^<i>O</i>,<i>O</i>')(1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)nickel(II) nitrate
• Formula: C8 H20 N6 Ni O6
• Calculated formula: C8 H20 N6 Ni O6
• SMILES: [Ni]1234(ON(=O)=[O]1)[NH]1CC[NH]4CC[NH]3CC[NH]2CC1.O=N(=O)[O-]
• Title of publication: Crystal structure and Hirshfeld surface analysis of (nitrato-κ2 O,O′)(1,4,7,10-tetraazacyclododecane-κ4 N)nickel(II) nitrate
• Authors of publication: Reibenspies, Joseph; Small, Nadia; Bhuvanesh, Nattamai; Chiarella, Gina; Salazar, Vivian; Pery, Bréayshia; Smith, Rukiyah; Toole, Deja; Hewage, Shamika; Fernando, Harschica; Reinheimer, Eric
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 1157 - 1160
• a: 8.7321 ± 0.0005 Å
• b: 15.2444 ± 0.0009 Å
• c: 10.8545 ± 0.0006 Å
• α: 90°
• β: 94.973 ± 0.005°
• γ: 90°
• Cell volume: 1439.46 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0534
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No