Information card for entry 7054318

Structure parameters

• Formula: C54 H71 B N12 Ni2 O6
• Calculated formula: C54 H71 B N12 Ni2 O6
• SMILES: [Ni]12345[n]6ccccc6C(=[N]1O[Ni]16(O[N]2=C(c2[n]3cccc2)N)(O[N]5=C(c2[n]4cccc2)N)[N]2(CC[N]6(C)CC[N]1(CC2)C)C)N.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.OC.OC.OC
• 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: 9.1157 ± 0.0018 Å
• b: 30.055 ± 0.006 Å
• c: 21.282 ± 0.004 Å
• α: 90°
• β: 93.25 ± 0.03°
• γ: 90°
• Cell volume: 5821 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No