Information card for entry 7039377

Structure parameters

• Formula: C26 H19 Br Cl N5 Ni O5
• Calculated formula: C26 H19 Br Cl N5 Ni O5
• SMILES: Br[Ni]1234[n]5c(C(O)(c6[n]1c(ccc6)c1[n]2cccc1)c1[n]3c(ccc1)c1[n]4cccc1)cccc5.Cl(=O)(=O)(=O)[O-]
• Title of publication: Shaping and enforcing coordination spheres: probing the ability of tripodal ligands to favour trigonal prismatic geometry.
• Authors of publication: Knight, James C.; Amoroso, Angelo J.; Edwards, Peter G.; Singh, Neha; Ward, Benjamin D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10630 - 10642
• a: 12.4513 ± 0.0003 Å
• b: 10.2182 ± 0.0003 Å
• c: 20.2607 ± 0.0006 Å
• α: 90°
• β: 101.862 ± 0.001°
• γ: 90°
• Cell volume: 2522.72 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No