Information card for entry 2222963

Structure parameters

• Chemical name: Diaqua(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II) tetracyanidonickelate(II)
• Formula: C20 H40 N8 Ni2 O2
• Calculated formula: C20 H40 N8 Ni2 O2
• SMILES: C(#N)[Ni](C#N)(C#N)C#N.[OH2][Ni]123([NH]4C(C)(C)C[C@H](C)[NH]3CC[NH]1C(C)(C)C[C@@H](C)[NH]2CC4)[OH2]
• Title of publication: Diaqua(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II) tetracyanidonickelate(II)
• Authors of publication: Zhang, Qian; Shen, Xiao-Ping; Zhou, Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: m1141
• a: 8.065 ± 0.008 Å
• b: 13.255 ± 0.012 Å
• c: 13.559 ± 0.01 Å
• α: 90°
• β: 116.59 ± 0.04°
• γ: 90°
• Cell volume: 1296 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes