Information card for entry 4348343

Structure parameters

• Formula: C36 H32 B2 F8 N12 Ni3 O4
• Calculated formula: C36 H32 B2 F8 N12 Ni3 O4
• SMILES: [B](F)(F)(F)[F-].c1cccc2[n]1[Ni]13(n4c2cc2c5n6[Ni]7([n]42)[n]2c(c4n7[n]1c(c4)c1[n]3cccc1)cc1c3cccc[n]3[Ni]3(n21)([n]6c(c5)c1[n]3cccc1)([OH]C)[OH]C)([OH]C)[OH]C.[B](F)(F)(F)[F-]
• Title of publication: Planar trinuclear complexes with linear arrays of metal ions
• Authors of publication: Terashima, Shotaro; Newton, Graham N.; Shiga, Takuya; Oshio, Hiroki
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 125
• a: 9.771 ± 0.004 Å
• b: 14.196 ± 0.006 Å
• c: 14.513 ± 0.006 Å
• α: 90°
• β: 90.374 ± 0.008°
• γ: 90°
• Cell volume: 2013 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0943
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2113
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No