Information card for entry 4516843

Structure parameters

• Formula: C21 H20 Br2 N2 Ni
• Calculated formula: C21 H20 Br2 N2 Ni
• SMILES: Br[Ni]1(Br)[N]2(Cc3c(c4c(cccc4)C2)cccc3)CCc2cccc[n]12
• Title of publication: Bite-Angle-Regulated Coordination Geometries: Tetrahedral and Trigonal Bipyramidal in Ni(II) with Biphenyl-Appended (2-Pyridyl)alkylamine <i>N</i>,<i>N</i>'-Bidentate Ligands.
• Authors of publication: Sasi, Divya; Ramkumar, Venkatachalam; Murthy, Narasimha N.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 2474 - 2481
• a: 8.8898 ± 0.0002 Å
• b: 16.2357 ± 0.0005 Å
• c: 13.6964 ± 0.0004 Å
• α: 90°
• β: 92.812 ± 0.001°
• γ: 90°
• Cell volume: 1974.45 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No