Information card for entry 2240775

Structure parameters

• Chemical name: (1,4,7,10-Tetraazacyclododecane-κ^4^<i>N</i>)bis(tricyanomethanido-κ<i>N</i>)nickel
• Formula: C16 H20 N10 Ni
• Calculated formula: C16 H20 N10 Ni
• SMILES: [Ni]123([NH]4CC[NH]1CC[NH]2CC[NH]3CC4)(N=C=C(C#N)C#N)N=C=C(C#N)C#N
• Title of publication: Crystal structures of (1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)bis(tricyanomethanido-κ<i>N</i>)nickel and (1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)(tricyanomethanido-κ<i>N</i>)copper tricyanomethanide
• Authors of publication: Luo, Jun; Zhang, Xin-Rong; Qiu, Li-Juan; Yang, Feng; Liu, Bao-Shu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 693 - 697
• a: 10.63 ± 0.0012 Å
• b: 11.015 ± 0.0012 Å
• c: 17.1771 ± 0.0018 Å
• α: 90°
• β: 104.828 ± 0.002°
• γ: 90°
• Cell volume: 1944.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes