Information card for entry 2005794

Structure parameters

• Chemical name: (1.8-bis(2-hydroxyethyl)-1,3,6,8,10,13-hexaazacyclotetradecane) nickel(II)Bis(maleonitriledithiolate)nickelate(II)
• Formula: C20 H30 N10 Ni2 O2 S4
• Calculated formula: C20 H30 N10 Ni2 O2 S4
• SMILES: C1N(C[NH]2[Ni]34[NH]1CC[NH]3CN(C[NH]4CC2)CCO)CCO.[Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N
• Title of publication: [1,8-Bis(2-hydroxyethyl)-1,3,6,8,10,13-hexaazacyclotetradecane]nickel(II) Bis(maleonitriledithiolato)nickelate(II)
• Authors of publication: Shan, B.-Z.; You, X.-Z.; Fun, H.-K.; Sivakumar, K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3035 - 3037
• a: 15.181 ± 0.002 Å
• b: 9.911 ± 0.001 Å
• c: 19.114 ± 0.004 Å
• α: 90°
• β: 93.64 ± 0.01°
• γ: 90°
• Cell volume: 2870.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.0932
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No