Information card for entry 8102448

Structure parameters

• Chemical name: catena-(Hexa-aqua-tetrakis(isocyanurato)-nickel-di-sodium), C~12~H~20~N~12~Na~2~Ni~1~O~18~
• Formula: C12 H20 N12 Na2 Ni O18
• Calculated formula: C12 H20 N12 Na2 Ni O18
• SMILES: C1(=O)NC(=O)NC(=O)N1[Ni]([OH2])([OH2])N1C(=O)NC(=O)NC1=O.O=C1NC(=O)NC([O-])=N1.O.O.[Na+].O.O=C1NC(=O)NC([O-])=N1.[Na+].O
• Title of publication: Crystal structure of catena-(hexaaqua-tetrakis(isocyanurato)nickel-disodium), Na2Ni(H2O)6(C3N3O3)4
• Authors of publication: Meng Guo; Fang-Fang Jian
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 573
• a: 6.76 ± 0.0014 Å
• b: 10.443 ± 0.002 Å
• c: 10.455 ± 0.002 Å
• α: 62.83 ± 0.03°
• β: 83.72 ± 0.03°
• γ: 71.82 ± 0.03°
• Cell volume: 623.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No