Information card for entry 7105225

Structure parameters

• Common name: (LNi2)_4DMSO
• Formula: C48 H48 N4 Ni2 O10 S4
• Calculated formula: C48 H48 N4 Ni2 O10 S4
• SMILES: c12c3c(ccc1)C=[N]1[Ni]4(Oc5c(C=[N]4c4c1cccc4)cccc5Oc1c4c(ccc1)C=[N]1c5ccccc5[N]5[Ni]1(O4)Oc1c(C=5)cccc1O2)O3.O=S(C)C.S(C)(=O)C.O=S(C)C.O=S(C)C
• Title of publication: Highly efficient regulation of cation recognition and promotion of self-assembly by metalation of a macrocyclic bis(N2O2) ligand with nickel(II).
• Authors of publication: Akine, Shigehisa; Utsuno, Fumihiko; Nabeshima, Tatsuya
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 7
• Pages of publication: 1029 - 1031
• a: 11.2439 ± 0.0008 Å
• b: 11.7378 ± 0.0008 Å
• c: 11.7488 ± 0.0009 Å
• α: 63.321 ± 0.0018°
• β: 66.059 ± 0.002°
• γ: 60.3036 ± 0.0016°
• Cell volume: 1169.48 ± 0.15 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0546
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No