Information card for entry 7029078

Structure parameters

• Formula: C66 H74 Br10 N16 Ni6 O4
• Calculated formula: C66 H74 Br10 N16 Ni6 O4
• SMILES: C1CCC[O]1[Ni]123([OH]4[Ni]567([n]8ccccc8C[NH]7c7nc(nc([NH]8Cc9[n](cccc9)[Ni]89%10%11[OH]8[Ni]%12%13([n]%14ccccc%14C[NH]%12c%12nc([NH]%14[Ni]4([Br]15)([Br]3)([n]1ccccc1C%14)[Br]6)nc(N(Cc1ccccc1)Cc1ccccc1)n%12)([Br]%11[Ni]8([O]1CCCC1)([Br]%13)([Br]9)Br)[Br]%10)n7)N(Cc1ccccc1)Cc1ccccc1)[Br]2)Br
• Title of publication: A semi-flexible aminotriazine-based bis-methylpyridine ligand for the design of nickel(ii) spin clusters.
• Authors of publication: Tzeng, Yen-Wen; Lin, Chang-Jui; Nakano, Motohiro; Yang, Chen-I; Wan, Wun-Long; Lai, Long-Li
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3044 - 3047
• a: 11.9623 ± 0.0007 Å
• b: 13.3874 ± 0.0008 Å
• c: 14.2964 ± 0.0009 Å
• α: 65.352 ± 0.001°
• β: 72.94 ± 0.001°
• γ: 75.14 ± 0.001°
• Cell volume: 1965.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No