Information card for entry 2217157

Structure parameters

• Chemical name: Bis[μ-4-amino-3,5-bis(hydroxymethyl)-1,2,4-triazole]bis{bis[4-amino-3,5- bis(hydroxymethyl)-1,2,4-triazole]nickel(II)} tetranitrate methanol disolvate
• Formula: C26 H56 N28 Ni2 O26
• Calculated formula: C26 H56 N28 Ni2 O26
• SMILES: C(O)c1[n]([Ni]234([n]5nc(CO)n(c5C[OH]2)N)[OH]Cc2[n]3[n](c(CO)n2N)[Ni]23([n]5c(CO)n(c(CO)n5)N)([n]5c(C[OH]2)n(c(CO)[n]45)N)[n]2c(C[OH]3)n(c(CO)n2)N)nc(CO)n1N.O=N(=O)[O-].CO.N(=O)(=O)[O-].O=N(=O)[O-].CO.N(=O)(=O)[O-]
• Title of publication: Bis[μ-4-amino-3,5-bis(hydroxymethyl)-1,2,4-triazole]bis{bis[4-amino-3,5-bis(hydroxymethyl)-1,2,4-triazole]nickel(II)} tetranitrate methanol disolvate
• Authors of publication: Yu-Peng Pan; Da-Cheng Li; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m96 - m97
• a: 12.5126 ± 0.0017 Å
• b: 13.2808 ± 0.0018 Å
• c: 16.153 ± 0.002 Å
• α: 90°
• β: 92.699 ± 0.002°
• γ: 90°
• Cell volume: 2681.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1072
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes