Information card for entry 7054316

Structure parameters

• Formula: C27 H33 Br3 Cl N9 Ni2 O7
• Calculated formula: C27 H33 Br3 Cl N9 Ni2 O7
• SMILES: [Ni]12345[N](O[Ni]67(O[N]2=Cc2[n]5c(Br)ccc2)(O[N]1=Cc1[n]3c(ccc1)Br)[N]1(CC[N]7(CC[N]6(CC1)C)C)C)=Cc1[n]4c(ccc1)Br.Cl(=O)(=O)(=O)[O-]
• 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: 11.763 ± 0.002 Å
• b: 12.496 ± 0.003 Å
• c: 23.866 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3508.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No