Information card for entry 7054320

Structure parameters

• Formula: C27 H34 B Br3 F4 N9 Ni2 O3
• Calculated formula: C27 H34 B Br3 F4 N9 Ni2 O3
• SMILES: [B](F)(F)(F)[F-].[n]12c(cccc1Br)C=[N]1[Ni]3452[n]2c(cccc2Br)C=[N]5O[Ni]25([N]6(CC[N]2(CC[N]5(C)CC6)C)C)(O[N]4=Cc2[n]3c(Br)ccc2)O1
• Title of publication: Ferromagnetic versus antiferromagnetic exchange in oximato-bridged nickel(ii) complexes
• Authors of publication: An, Guang-Yu; Wang, Hong-Bo; Cui, Ai-Li; Kou, Hui-Zhong
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 10
• Pages of publication: 5037
• a: 12.5179 ± 0.0004 Å
• b: 12.1239 ± 0.0004 Å
• c: 22.749 ± 0.0007 Å
• α: 90°
• β: 93.339 ± 0.001°
• γ: 90°
• Cell volume: 3446.66 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No