Information card for entry 7007873

Structure parameters

• Common name: Ni3(mpeptea)2(BPh4)2,3CH3COCH3
• Formula: C111 H105 B2 N18 Ni3 O3
• Calculated formula: C111 H105 B2 N18 Ni3 O3
• SMILES: [Ni]12345[Ni]6789[Ni]%10%11%12([n]%13ccccc%13N6c6[n]1c(N(C)c1[n]2c(N(C)c2[n]3c(N7c3[n]%10cccc3)ccc2)ccc1)ccc6)[n]1c(N8c2[n]4cccc2)cccc1N(C)c1[n]%11c(N(C)c2[n]%12c(N9c3[n]5cccc3)ccc2)ccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C.O=C(C)C
• Title of publication: A trimetal chain cocooned by two heptadentate polypyridylamide ligands.
• Authors of publication: Cotton, F. Albert; Chao, Hui; Murillo, Carlos A.; Wang, Qingsheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 45
• Pages of publication: 5416 - 5422
• a: 25.708 ± 0.005 Å
• b: 15.112 ± 0.003 Å
• c: 26.789 ± 0.005 Å
• α: 90°
• β: 109.406 ± 0.003°
• γ: 90°
• Cell volume: 9816 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No