Information card for entry 7006750

Structure parameters

• Formula: C68 H96 N28 Ni3 O12
• Calculated formula: C68 H96 N28 Ni3 O12
• SMILES: c12C3N(C(C(N=3=O)(C)C)(C)C)O[Ni]3456[n]1n([Ni]17(n8ccc9C%10N(C(C(C)(N=%10=O)C)(C)C)O[Ni]%10%11([n]89)([n]8n1ccc8C1N(O%10)C(C(N=1=O)(C)C)(C)C)ON1C(c8ccn7[n]%118)=N(=O)C(C1(C)C)(C)C)([n]1n3c(C3N(O4)C(C(N=3=O)(C)C)(C)C)cc1)[n]1n6c(C3N(O5)C(C(C)(C)N=3=O)(C)C)cc1)cc2.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Self-assembled meso-helicates of linear trinuclear nickel(II)-radical complexes with triple pyrazolate bridges.
• Authors of publication: Yamada, Susumu; Yasui, Masanori; Nogami, Takashi; Ishida, Takayuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 13
• Pages of publication: 1622 - 1626
• a: 12.058 ± 0.005 Å
• b: 19.73 ± 0.01 Å
• c: 17.872 ± 0.009 Å
• α: 90°
• β: 106.07 ± 0.04°
• γ: 90°
• Cell volume: 4086 ± 3 ų
• Cell temperature: 85 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 significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.47
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No